Natural Product: NPC24101

Natural Product ID:  NPC24101
Common Name:   N-P-Coumaroyl Tyramine
IUPAC Name:   (E)-3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
Synonyms:   N-P-Coumaroyl Tyramine; N-P-Coumaroyltyramine; N-Trans-Coumaroyltyramine; Trans-N-Hydroxycinnamoyltyramine
Molecular Formula:   C17H17NO3
Standard InCHIKey:  RXGUTQNKCXHALN-BJMVGYQFSA-N
Standard InCHI:  InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5+
Canonical SMILES:  Oc1ccc(cc1)CCN=C(/C=C/c1ccc(cc1)O)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO32755 erycibe hainanesis Species Convolvulaceae Eukaryota roots and stems Hainan Province, China 2008-MAR PMID[20092289]
NPO7565 Allium azureum ledeb Species Amaryllidaceae Eukaryota TCMSP*
NPO5398 Peucedanum oroselinum Species Apiaceae Eukaryota UNPD*
NPO7697 Asimina triloba Species Annonaceae Eukaryota bark PMID[1593281]
NPO29450 Streptomyces parvisporogenes Species Streptomycetaceae Bacteria UNPD*
NPO29548 Polygoni orientalis fructus NA NA NA TCMSP*
NPO11000 Eupatorium laevigatum Species Asteraceae Eukaryota UNPD*
NPO7732 Solanum melongena Species Solanaceae Eukaryota Root DOI[10.1271/bbb1961.42.623]
NPO9144 Atriplex parvifolia Species Chenopodiaceae Eukaryota UNPD*
NPO29614 Polygonati odorati rhizoma NA NA NA TCMSP*
NPO2330 Alchornea cordifolia Species Euphorbiaceae Eukaryota UNPD*
NPO8541 Oryza sativa Species Poaceae Eukaryota TCM_Taiwan*
NPO18533 Delisea elegans Species Bonnemaisoniaceae Eukaryota UNPD*
NPO2639 Caulis piperis kadsurae NA NA NA TCMSP*
NPO18262 Aspergillus microcysticus Species Aspergillaceae Eukaryota UNPD*
NPO16981 Gutierrezia dracunculoides Species Asteraceae Eukaryota UNPD*
NPO17759 Rhododendron mucronulatum Species Ericaceae Eukaryota UNPD*
NPO10098 Glycosmis pseudoracemosa Species Rutaceae Eukaryota UNPD*
NPO11646 Morella pensylvanica Species Myricaceae Eukaryota UNPD*
NPO18169 Creosphaeria sassafras Species Xylariaceae Eukaryota UNPD*
NPO23772 Tetradium glabrifolium Species Rutaceae Eukaryota UNPD*
NPO18676 Clerodendrum trichotomum Species Lamiaceae Eukaryota UNPD*
NPO19776 Hesperocyparis arizonica Species Cupressaceae Eukaryota UNPD*
NPO18048 Phlomis crinita Species Lamiaceae Eukaryota UNPD*
NPO17114 Streptomyces melanogenes Species Streptomycetaceae Bacteria UNPD*
NPO6906 Atalantia wightii Species Rutaceae Eukaryota UNPD*
NPO3630 Crotalaria crispata Species Fabaceae Eukaryota UNPD*
NPO7395 Tribulus terrestris Species Zygophyllaceae Eukaryota TM-MC*
NPO13358 Piper brachystachyum Species Piperaceae Eukaryota UNPD*
NPO13737 Tephroseris kirilowii Species Asteraceae Eukaryota UNPD*
NPO15802 Papaver pseudocanescens Species Papaveraceae Eukaryota UNPD*
NPO18443 Aristolochia manshuriensis Species Aristolochiaceae Eukaryota TCMID*
NPO29531 Lupinus cosentinii Species Fabaceae Eukaryota UNPD*
NPO13848 Amomum daniellii Species Zingiberaceae Eukaryota UNPD*
NPO19709 Pseudocyphellaria australiensis Species Lobariaceae Eukaryota UNPD*
NPO23429 Lycium barbarum Species Solanaceae Eukaryota TCMID*
NPO15233 Balanophora japonica Species Balanophoraceae Eukaryota UNPD*
NPO16801 Cota tinctoria Species Asteraceae Eukaryota UNPD*
NPO1759 Alexandrium excavatum Species Gonyaulacaceae Eukaryota UNPD*
NPO9261 Ophiopogon japonicus Species Asparagaceae Eukaryota TCMID*
NPO15329 Rhizoplaca baranowii Species Lecanoraceae Eukaryota UNPD*
NPO7521 Hygrophorus eburneus Species Hygrophoraceae Eukaryota UNPD*
NPO16135 Pestalotiopsis oenotherae Species Sporocadaceae Eukaryota UNPD*
NPO4865 Piper kadsura Species Piperaceae Eukaryota PMID[16724856]
NPO16325 Sideritis dasygnaphala Species Lamiaceae Eukaryota UNPD*
NPO18765 Juniperus scopulorum Species Cupressaceae Eukaryota UNPD*
NPO32523 solanum violaceum Species Solanaceae Eukaryota PMID[22413887]
NPO9485 Haplopappus deserticola Species Asteraceae Eukaryota UNPD*
NPO19572 Pellacalyx axillaris Species Rhizophoraceae Eukaryota UNPD*
NPO17823 Lycium chinense Species Solanaceae Eukaryota Root barks PMID[23282106]
NPO1109 Corydalis persica Species Papaveraceae Eukaryota UNPD*
NPO11164 Renealmia alpinia Species Zingiberaceae Eukaryota UNPD*
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota Leaves PMID[23642481]
NPO11967 Delphinium giraldii Species Ranunculaceae Eukaryota UNPD*
NPO19242 Eucalyptus albens Species Myrtaceae Eukaryota UNPD*
NPO3965 Corynanthe pachyceras Species Rubiaceae Eukaryota UNPD*
NPO18927 Clinacanthus nutans Species Acanthaceae Eukaryota UNPD*
NPO4674 Gaillardia powellii Species Asteraceae Eukaryota UNPD*
NPO18602 Melampodium leucanthum Species Asteraceae Eukaryota UNPD*
NPO11081 Baccharis grandicapitulata Species Asteraceae Eukaryota UNPD*
NPO17354 Micromonospora echinospora Species Micromonosporaceae Bacteria UNPD*
NPO9927 Crinum asiaticum Species Amaryllidaceae Eukaryota TCMID*
NPO12223 Stellaria media Species Caryophyllaceae Eukaryota UNPD*
NPO1783 Euonymus fortunei Species Celastraceae Eukaryota UNPD*
NPO12914 Sarcophyton flexuosum Species Alcyoniidae Eukaryota UNPD*
NPO8251 Cortex lycii radicis NA NA NA TCMID*
NPO18873.2 Salmonella enterica subsp. enterica serovar bovismorbificans Subspecies Enterobacteriaceae Bacteria UNPD*
NPO1412 Artemisia juncea Species Asteraceae Eukaryota UNPD*
NPO8543 Meconopsis horridula Species Papaveraceae Eukaryota TCMID*
NPO4679 Hedysarum gmelini Species Fabaceae Eukaryota UNPD*
NPO5455 Euploca racemosa Species Heliotropiaceae Eukaryota UNPD*
NPO12170 Solanum lasiocarpum Species Solanaceae Eukaryota TCMID*
NPO14233 Ormosia dasycarpa Species Limoniidae Eukaryota UNPD*
NPO15145 Rauvolfia salicifolia Species Apocynaceae Eukaryota UNPD*
NPO26741 Anemarrhena asphodeloides Species Asparagaceae Eukaryota TCMID*
NPO24402.1 Coffea liberica var. dewevrei Varieties Rubiaceae Eukaryota UNPD*
NPO13278 Strychnos spinosa Species Loganiaceae Eukaryota UNPD*
NPO16501 Capsicum annuum Species Solanaceae Eukaryota TCMID*
NPO3761 Plectosphaerella cucumerina Species Plectosphaerellaceae Eukaryota UNPD*
NPO15127 Senecio congestus Species Asteraceae Eukaryota UNPD*
NPO19769 Boschniakia rossica Species Orobanchaceae Eukaryota UNPD*
NPO14947 Lathyrus tingitanus Species Fabaceae Eukaryota UNPD*
NPO19170 Lasianthaea podocephala Species Asteraceae Eukaryota UNPD*
NPO5740 Phellodendron japonicum Species Rutaceae Eukaryota TCMID*
NPO19371 Costasiella ocellifera Species Costasiellidae Eukaryota UNPD*
NPO18348 Crotalaria stolzii Species Fabaceae Eukaryota UNPD*
NPO17296 Beesia calthifolia Species Ranunculaceae Eukaryota UNPD*
NPO2722 Humulus japonicus Species Cannabaceae Eukaryota TCMID*
NPO11430 Inula grantioides Species Asteraceae Eukaryota UNPD*
NPO968 Artemisia pectinata Species Asteraceae Eukaryota UNPD*
NPO25370 Botrychium ternatum Species Ophioglossaceae Eukaryota UNPD*
NPO17230 Psidium acutangulum Species Myrtaceae Eukaryota UNPD*
NPO12487 Juniperus horizontalis Species Cupressaceae Eukaryota UNPD*
NPO5470 Cynoglossum amabile Species Boraginaceae Eukaryota UNPD*
NPO13647 Calcarisporium thermophilum Species NA Eukaryota UNPD*
NPO17630 Helenium integrifolium Species Asteraceae Eukaryota UNPD*
NPO1338 Arcangelisia gusanlung Species Menispermaceae Eukaryota Stems PMID[21500777]
NPO11473 Viburnum lantana Species Adoxaceae Eukaryota UNPD*
NPO17499 Bursera kerberi Species Burseraceae Eukaryota UNPD*
NPO12870 Curcuma aeruginosa Species Zingiberaceae Eukaryota UNPD*
NPO26741 Anemarrhena asphodeloides Species Asparagaceae Eukaryota TCM_Taiwan*
NPO14526 Plectranthus caninus Species Lamiaceae Eukaryota UNPD*
NPO19436 Annona cherimola Species Annonaceae Eukaryota UNPD*
NPO8172 Emericellopsis minima Species NA Eukaryota UNPD*
NPO31184 Celtis chinensis Species Cannabaceae Eukaryota Twigs PMID[14560923]
NPO19018 Senecio provincialis Species Asteraceae Eukaryota UNPD*
NPO9927 Crinum asiaticum Species Amaryllidaceae Eukaryota UNPD*
NPO4865 Piper kadsura Species Piperaceae Eukaryota TCM_Taiwan*
NPO19083 Alstonia angustiloba Species Apocynaceae Eukaryota UNPD*
NPO9906 Zephyranthes flava Species Amaryllidaceae Eukaryota UNPD*
NPO7513 Cannabis sativa Species Cannabaceae Eukaryota TCM_Taiwan*
NPO18424 Selinum libanotis Species Apiaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 > 300000 nM 9871654
NPT2 Others Unspecified IC50 = 21000 nM 9871654
NPT2 Others Unspecified IC50 = 200000 nM 9871654
NPT1837 Protein Complex Glutamate NMDA receptor; Grin1/Grin2a Rattus norvegicus IC50 > 100000 nM 10464027
NPT1838 Protein Complex Glutamate NMDA receptor; Grin1/Grin2b Rattus norvegicus IC50 = 21000 nM 10464027
NPT1839 Protein Complex Glutamate NMDA receptor; Grin1/Grin2c Rattus norvegicus IC50 > 100000 nM 10464027
NPT140 Organism Artemia Artemia LC50 = 6.7 ug/ml 1593281
NPT81 Cell Line A549 Homo sapiens ED50 = 3.24 ug/ml 1593281
NPT83 Cell Line MCF7 Homo sapiens ED50 = 7.16 ug/ml 1593281
NPT139 Cell Line HT-29 Homo sapiens ED50 = 6.74 ug/ml 1593281
NPT2 Others Unspecified IC50 = 8400 nM 16724856
NPT43 Individual Protein Tyrosinase Agaricus bisporus IC50 > 1000000 nM 21500777
NPT367 Cell Line MDA-N Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT368 Cell Line SN12C Homo sapiens GI50 5000.35 nM PubChem BioAssay data set
NPT370 Cell Line NCI-H23 Homo sapiens GI50 7161.43 nM PubChem BioAssay data set
NPT369 Cell Line ACHN Homo sapiens GI50 3491.4 nM PubChem BioAssay data set
NPT371 Cell Line UO-31 Homo sapiens GI50 11091.75 nM PubChem BioAssay data set
NPT372 Cell Line HOP-92 Homo sapiens GI50 5140.44 nM PubChem BioAssay data set
NPT116 Cell Line HL-60 Homo sapiens GI50 3580.96 nM PubChem BioAssay data set
NPT374 Cell Line SF-539 Homo sapiens GI50 3133.29 nM PubChem BioAssay data set
NPT90 Cell Line DU-145 Homo sapiens GI50 11994.99 nM PubChem BioAssay data set
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT375 Cell Line Malme-3M Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT111 Cell Line K562 Homo sapiens GI50 5597.58 nM PubChem BioAssay data set
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 8933.05 nM PubChem BioAssay data set
NPT376 Cell Line A498 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT379 Cell Line HOP-62 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT380 Cell Line U-251 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 3622.43 nM PubChem BioAssay data set
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT383 Cell Line SNB-19 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT385 Cell Line SR Homo sapiens GI50 4017.91 nM PubChem BioAssay data set
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT384 Cell Line TK-10 Homo sapiens GI50 3723.92 nM PubChem BioAssay data set
NPT323 Cell Line SW-620 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT455 Cell Line NCI-H522 Homo sapiens GI50 3380.65 nM PubChem BioAssay data set
NPT387 Cell Line M14 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT386 Cell Line KM12 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT388 Cell Line NCI-H322M Homo sapiens GI50 10209.39 nM PubChem BioAssay data set
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 6950.24 nM PubChem BioAssay data set
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 8629.79 nM PubChem BioAssay data set
NPT390 Cell Line LOX IMVI Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT457 Cell Line BT-549 Homo sapiens GI50 7533.56 nM PubChem BioAssay data set
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens GI50 4064.43 nM PubChem BioAssay data set
NPT148 Cell Line HCT-15 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT393 Cell Line HCT-116 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT395 Cell Line SF-268 Homo sapiens GI50 9571.94 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT394 Cell Line EKVX Homo sapiens GI50 3047.89 nM PubChem BioAssay data set
NPT306 Cell Line PC-3 Homo sapiens GI50 8570.38 nM PubChem BioAssay data set
NPT396 Cell Line T47D Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT398 Cell Line UACC-62 Homo sapiens GI50 7413.1 nM PubChem BioAssay data set
NPT397 Cell Line NCI-H460 Homo sapiens GI50 11194.38 nM PubChem BioAssay data set
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT308 Cell Line CAKI-1 Homo sapiens GI50 10185.91 nM PubChem BioAssay data set
NPT458 Cell Line IGROV-1 Homo sapiens GI50 8298.51 nM PubChem BioAssay data set
NPT399 Cell Line SF-295 Homo sapiens GI50 8128.31 nM PubChem BioAssay data set
NPT402 Cell Line Hs-578T Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT401 Cell Line 786-0 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 2985.38 nM PubChem BioAssay data set
NPT403 Cell Line UACC-257 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT405 Cell Line NCI-H226 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT407 Cell Line COLO 205 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT406 Cell Line RXF 393 Homo sapiens GI50 12502.59 nM PubChem BioAssay data set
NPT65 Cell Line HepG2 Homo sapiens IC50 = 9.57 ug/ml 22413887
NPT2 Others Unspecified IC50 = 11.23 ug/ml 22413887
NPT83 Cell Line MCF7 Homo sapiens IC50 > 20 ug/ml 22413887
NPT81 Cell Line A549 Homo sapiens IC50 = 15.21 ug/ml 22413887
NPT1031 Cell Line Ca9-22 Homo sapiens IC50 = 12.28 ug/ml 22413887
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 > 20 ug/ml 22413887
NPT2 Others Unspecified Inhibition = 23.24 % 22413887
NPT2 Others Unspecified Inhibition = -0.17 % 22413887
NPT2 Others Unspecified IC50 = 52600 nM 23282106
NPT1 Others Radical scavenging activity IC50 = 63500 nM 23282106
NPT2 Others Unspecified IC50 = 420 nM 26974386
NPT2 Others Unspecified Ki = 350 nM 26974386
NPT2 Others Unspecified Ratio = 1.029 26974386
NPT2 Others Unspecified Ratio = 1.037 26974386
NPT2 Others Unspecified Ratio = 1.053 26974386
NPT2 Others Unspecified Ratio = 1.034 26974386

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC24101 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC96224
0.951 High Similarity NPC142297
0.9417 High Similarity NPC153690
0.9412 High Similarity NPC231705
0.9307 High Similarity NPC178902
0.9174 High Similarity NPC283468
0.9143 High Similarity NPC258056
0.9091 High Similarity NPC122009
0.9083 High Similarity NPC82963
0.9057 High Similarity NPC474149
0.9 High Similarity NPC38458
0.9 High Similarity NPC311737
0.8839 High Similarity NPC268572
0.8727 High Similarity NPC118202
0.8673 High Similarity NPC43275
0.8649 High Similarity NPC317254
0.8596 High Similarity NPC263835
0.8558 High Similarity NPC155847
0.8558 High Similarity NPC289381
0.8482 Intermediate Similarity NPC37302
0.8462 Intermediate Similarity NPC125732
0.8431 Intermediate Similarity NPC151715
0.8393 Intermediate Similarity NPC142599
0.839 Intermediate Similarity NPC62101
0.839 Intermediate Similarity NPC95733
0.8365 Intermediate Similarity NPC107619
0.8362 Intermediate Similarity NPC284078
0.835 Intermediate Similarity NPC26244
0.8348 Intermediate Similarity NPC283760
0.8333 Intermediate Similarity NPC251571
0.8319 Intermediate Similarity NPC303370
0.8305 Intermediate Similarity NPC211218
0.8291 Intermediate Similarity NPC474862
0.8288 Intermediate Similarity NPC166837
0.8269 Intermediate Similarity NPC132271
0.8269 Intermediate Similarity NPC292730
0.8269 Intermediate Similarity NPC216520
0.8269 Intermediate Similarity NPC82664
0.8269 Intermediate Similarity NPC473388
0.8269 Intermediate Similarity NPC33168
0.8264 Intermediate Similarity NPC155838
0.8235 Intermediate Similarity NPC45040
0.8197 Intermediate Similarity NPC35961
0.8197 Intermediate Similarity NPC52029
0.8197 Intermediate Similarity NPC195749
0.8167 Intermediate Similarity NPC29477
0.8115 Intermediate Similarity NPC325651
0.8113 Intermediate Similarity NPC51333
0.8113 Intermediate Similarity NPC78119
0.8113 Intermediate Similarity NPC132078
0.8113 Intermediate Similarity NPC216468
0.8099 Intermediate Similarity NPC301713
0.8077 Intermediate Similarity NPC128062
0.8073 Intermediate Similarity NPC211551
0.8065 Intermediate Similarity NPC214869
0.8051 Intermediate Similarity NPC83279
0.8049 Intermediate Similarity NPC474091
0.8039 Intermediate Similarity NPC280347
0.8039 Intermediate Similarity NPC177420
0.8037 Intermediate Similarity NPC29601
0.8037 Intermediate Similarity NPC213730
0.8034 Intermediate Similarity NPC256369
0.8034 Intermediate Similarity NPC319950
0.8019 Intermediate Similarity NPC201967
0.8 Intermediate Similarity NPC175313
0.8 Intermediate Similarity NPC274678
0.8 Intermediate Similarity NPC203076
0.7984 Intermediate Similarity NPC473724
0.7984 Intermediate Similarity NPC45191
0.7984 Intermediate Similarity NPC326966
0.7984 Intermediate Similarity NPC114102
0.7963 Intermediate Similarity NPC7686
0.7963 Intermediate Similarity NPC91461
0.7963 Intermediate Similarity NPC40258
0.7961 Intermediate Similarity NPC55561
0.7946 Intermediate Similarity NPC145638
0.7946 Intermediate Similarity NPC290566
0.7944 Intermediate Similarity NPC92730
0.7944 Intermediate Similarity NPC130193
0.7941 Intermediate Similarity NPC25493
0.7941 Intermediate Similarity NPC113460
0.7921 Intermediate Similarity NPC197783
0.792 Intermediate Similarity NPC244866
0.7917 Intermediate Similarity NPC471314
0.7917 Intermediate Similarity NPC471315
0.7905 Intermediate Similarity NPC76938
0.79 Intermediate Similarity NPC265146
0.789 Intermediate Similarity NPC68055
0.789 Intermediate Similarity NPC168829
0.7886 Intermediate Similarity NPC153990
0.7886 Intermediate Similarity NPC296712
0.7886 Intermediate Similarity NPC186898
0.7885 Intermediate Similarity NPC270547
0.7874 Intermediate Similarity NPC6913
0.7864 Intermediate Similarity NPC318325
0.7864 Intermediate Similarity NPC172128
0.7864 Intermediate Similarity NPC98772
0.7864 Intermediate Similarity NPC123273
0.7864 Intermediate Similarity NPC242240
0.7857 Intermediate Similarity NPC267237
0.7851 Intermediate Similarity NPC307020
0.785 Intermediate Similarity NPC225464
0.7843 Intermediate Similarity NPC23167
0.7843 Intermediate Similarity NPC184169
0.784 Intermediate Similarity NPC475735
0.7833 Intermediate Similarity NPC27581
0.783 Intermediate Similarity NPC32714
0.7823 Intermediate Similarity NPC271808
0.7822 Intermediate Similarity NPC248817
0.7818 Intermediate Similarity NPC288411
0.7818 Intermediate Similarity NPC8931
0.7818 Intermediate Similarity NPC261573
0.7818 Intermediate Similarity NPC120693
0.7788 Intermediate Similarity NPC300017
0.7767 Intermediate Similarity NPC104216
0.7752 Intermediate Similarity NPC41473
0.7752 Intermediate Similarity NPC160607
0.7752 Intermediate Similarity NPC204848
0.7752 Intermediate Similarity NPC14600
0.7752 Intermediate Similarity NPC312770
0.7748 Intermediate Similarity NPC474839
0.7748 Intermediate Similarity NPC138942
0.7748 Intermediate Similarity NPC154899
0.7748 Intermediate Similarity NPC233396
0.7739 Intermediate Similarity NPC146422
0.7727 Intermediate Similarity NPC68269
0.7727 Intermediate Similarity NPC135784
0.7723 Intermediate Similarity NPC124436
0.7706 Intermediate Similarity NPC294741
0.7692 Intermediate Similarity NPC258219
0.7692 Intermediate Similarity NPC299583
0.7692 Intermediate Similarity NPC10286
0.7692 Intermediate Similarity NPC296898
0.7692 Intermediate Similarity NPC213
0.7686 Intermediate Similarity NPC142577
0.7685 Intermediate Similarity NPC32674
0.768 Intermediate Similarity NPC478147
0.7679 Intermediate Similarity NPC92623
0.7679 Intermediate Similarity NPC95178
0.7679 Intermediate Similarity NPC70843
0.7679 Intermediate Similarity NPC135464
0.7679 Intermediate Similarity NPC69332
0.7679 Intermediate Similarity NPC29989
0.7679 Intermediate Similarity NPC188677
0.7679 Intermediate Similarity NPC113457
0.7667 Intermediate Similarity NPC160120
0.7667 Intermediate Similarity NPC321133
0.7667 Intermediate Similarity NPC41801
0.7667 Intermediate Similarity NPC289330
0.7667 Intermediate Similarity NPC252817
0.7667 Intermediate Similarity NPC53596
0.7667 Intermediate Similarity NPC17388
0.7667 Intermediate Similarity NPC471308
0.7661 Intermediate Similarity NPC218323
0.7658 Intermediate Similarity NPC119860
0.7652 Intermediate Similarity NPC163674
0.7652 Intermediate Similarity NPC227553
0.7642 Intermediate Similarity NPC271440
0.7642 Intermediate Similarity NPC325292
0.7642 Intermediate Similarity NPC138117
0.7619 Intermediate Similarity NPC192
0.7619 Intermediate Similarity NPC151764
0.7615 Intermediate Similarity NPC214988
0.7615 Intermediate Similarity NPC275104
0.7603 Intermediate Similarity NPC318357
0.76 Intermediate Similarity NPC477839
0.7581 Intermediate Similarity NPC318965
0.7573 Intermediate Similarity NPC155393
0.757 Intermediate Similarity NPC316301
0.757 Intermediate Similarity NPC27323
0.7557 Intermediate Similarity NPC476989
0.7547 Intermediate Similarity NPC304541
0.7547 Intermediate Similarity NPC155908
0.7545 Intermediate Similarity NPC248573
0.7545 Intermediate Similarity NPC275053
0.7545 Intermediate Similarity NPC223393
0.7545 Intermediate Similarity NPC161571
0.7544 Intermediate Similarity NPC61885
0.7544 Intermediate Similarity NPC262365
0.7544 Intermediate Similarity NPC201959
0.7544 Intermediate Similarity NPC63698
0.7544 Intermediate Similarity NPC11554
0.7523 Intermediate Similarity NPC315921
0.7522 Intermediate Similarity NPC271274
0.7521 Intermediate Similarity NPC59387
0.752 Intermediate Similarity NPC476353
0.75 Intermediate Similarity NPC30506
0.75 Intermediate Similarity NPC328070
0.75 Intermediate Similarity NPC130595
0.75 Intermediate Similarity NPC93882
0.75 Intermediate Similarity NPC471511
0.75 Intermediate Similarity NPC85276
0.75 Intermediate Similarity NPC241891
0.75 Intermediate Similarity NPC323810
0.75 Intermediate Similarity NPC313650
0.75 Intermediate Similarity NPC407
0.75 Intermediate Similarity NPC471953
0.75 Intermediate Similarity NPC168861
0.75 Intermediate Similarity NPC307235
0.748 Intermediate Similarity NPC470706

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC24101 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.8468 Intermediate Similarity NPD2229 Approved
0.8468 Intermediate Similarity NPD2234 Approved
0.8468 Intermediate Similarity NPD2228 Approved
0.8431 Intermediate Similarity NPD2934 Approved
0.8431 Intermediate Similarity NPD2933 Approved
0.835 Intermediate Similarity NPD2859 Approved
0.835 Intermediate Similarity NPD2860 Approved
0.825 Intermediate Similarity NPD7451 Discontinued
0.822 Intermediate Similarity NPD2337 Clinical (unspecified phase)
0.8205 Intermediate Similarity NPD3421 Phase 3
0.8148 Intermediate Similarity NPD9610 Approved
0.8148 Intermediate Similarity NPD9608 Approved
0.8113 Intermediate Similarity NPD3020 Approved
0.8034 Intermediate Similarity NPD4093 Discontinued
0.7966 Intermediate Similarity NPD5238 Clinical (unspecified phase)
0.7949 Intermediate Similarity NPD5304 Approved
0.7949 Intermediate Similarity NPD5303 Approved
0.7946 Intermediate Similarity NPD9380 Clinical (unspecified phase)
0.7946 Intermediate Similarity NPD1792 Phase 2
0.7917 Intermediate Similarity NPD2561 Approved
0.7917 Intermediate Similarity NPD2562 Approved
0.7851 Intermediate Similarity NPD4659 Approved
0.7851 Intermediate Similarity NPD1669 Approved
0.7838 Intermediate Similarity NPD1444 Approved
0.7838 Intermediate Similarity NPD1445 Approved
0.7797 Intermediate Similarity NPD1759 Phase 1
0.7787 Intermediate Similarity NPD5310 Approved
0.7787 Intermediate Similarity NPD5311 Approved
0.7739 Intermediate Similarity NPD9379 Approved
0.7739 Intermediate Similarity NPD9377 Approved
0.7724 Intermediate Similarity NPD3055 Approved
0.7724 Intermediate Similarity NPD4104 Clinical (unspecified phase)
0.7724 Intermediate Similarity NPD4103 Phase 2
0.7724 Intermediate Similarity NPD3053 Approved
0.7723 Intermediate Similarity NPD111 Approved
0.7712 Intermediate Similarity NPD16 Approved
0.7712 Intermediate Similarity NPD856 Approved
0.7712 Intermediate Similarity NPD1758 Phase 1
0.7705 Intermediate Similarity NPD3676 Clinical (unspecified phase)
0.7667 Intermediate Similarity NPD2668 Approved
0.7667 Intermediate Similarity NPD2667 Approved
0.7647 Intermediate Similarity NPD2226 Clinical (unspecified phase)
0.7619 Intermediate Similarity NPD3136 Phase 2
0.7619 Intermediate Similarity NPD2372 Approved
0.7615 Intermediate Similarity NPD6866 Clinical (unspecified phase)
0.7615 Intermediate Similarity NPD6867 Clinical (unspecified phase)
0.757 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.7563 Intermediate Similarity NPD317 Approved
0.7563 Intermediate Similarity NPD318 Approved
0.7557 Intermediate Similarity NPD7450 Phase 2
0.7545 Intermediate Similarity NPD1242 Phase 1
0.7538 Intermediate Similarity NPD3552 Approved
0.7538 Intermediate Similarity NPD3554 Approved
0.7538 Intermediate Similarity NPD3555 Approved
0.7538 Intermediate Similarity NPD3553 Approved
0.7523 Intermediate Similarity NPD9273 Approved
0.7521 Intermediate Similarity NPD1751 Approved
0.75 Intermediate Similarity NPD6809 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD5729 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD2674 Phase 3
0.7479 Intermediate Similarity NPD9568 Approved
0.7478 Intermediate Similarity NPD3021 Approved
0.7478 Intermediate Similarity NPD3022 Approved
0.7459 Intermediate Similarity NPD1980 Approved
0.7459 Intermediate Similarity NPD1983 Approved
0.7459 Intermediate Similarity NPD1981 Approved
0.7458 Intermediate Similarity NPD1793 Approved
0.7458 Intermediate Similarity NPD1791 Approved
0.7442 Intermediate Similarity NPD6346 Approved
0.7422 Intermediate Similarity NPD3145 Approved
0.7422 Intermediate Similarity NPD3144 Approved
0.7422 Intermediate Similarity NPD2028 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD6583 Phase 3
0.7419 Intermediate Similarity NPD6582 Phase 2
0.7411 Intermediate Similarity NPD4656 Approved
0.7411 Intermediate Similarity NPD4658 Approved
0.7398 Intermediate Similarity NPD5351 Clinical (unspecified phase)
0.7398 Intermediate Similarity NPD5350 Clinical (unspecified phase)
0.7387 Intermediate Similarity NPD3028 Approved
0.7364 Intermediate Similarity NPD7477 Discontinued
0.7364 Intermediate Similarity NPD6405 Approved
0.7364 Intermediate Similarity NPD6407 Approved
0.7345 Intermediate Similarity NPD179 Clinical (unspecified phase)
0.7344 Intermediate Similarity NPD5155 Approved
0.7344 Intermediate Similarity NPD5156 Approved
0.7333 Intermediate Similarity NPD7066 Clinical (unspecified phase)
0.7323 Intermediate Similarity NPD4993 Discontinued
0.7323 Intermediate Similarity NPD3635 Approved
0.7323 Intermediate Similarity NPD3637 Approved
0.7323 Intermediate Similarity NPD3636 Approved
0.7321 Intermediate Similarity NPD4818 Approved
0.7321 Intermediate Similarity NPD4817 Approved
0.7321 Intermediate Similarity NPD940 Approved
0.7321 Intermediate Similarity NPD846 Approved
0.7317 Intermediate Similarity NPD1671 Clinical (unspecified phase)
0.7317 Intermediate Similarity NPD3143 Discontinued
0.7311 Intermediate Similarity NPD9618 Approved
0.7311 Intermediate Similarity NPD9614 Approved
0.7308 Intermediate Similarity NPD3062 Approved
0.7308 Intermediate Similarity NPD3061 Approved
0.7308 Intermediate Similarity NPD3059 Approved
0.7304 Intermediate Similarity NPD4095 Clinical (unspecified phase)
0.7288 Intermediate Similarity NPD821 Approved
0.7273 Intermediate Similarity NPD9613 Approved
0.7273 Intermediate Similarity NPD9616 Approved
0.7273 Intermediate Similarity NPD9615 Approved
0.7266 Intermediate Similarity NPD2605 Approved
0.7266 Intermediate Similarity NPD2606 Approved
0.7266 Intermediate Similarity NPD3595 Approved
0.7266 Intermediate Similarity NPD3594 Approved
0.7257 Intermediate Similarity NPD4231 Approved
0.7257 Intermediate Similarity NPD3682 Approved
0.7257 Intermediate Similarity NPD4229 Approved
0.7257 Intermediate Similarity NPD3680 Approved
0.725 Intermediate Similarity NPD256 Approved
0.725 Intermediate Similarity NPD255 Approved
0.7244 Intermediate Similarity NPD2194 Approved
0.7244 Intermediate Similarity NPD2195 Approved
0.7244 Intermediate Similarity NPD6584 Phase 3
0.7236 Intermediate Similarity NPD9381 Approved
0.7236 Intermediate Similarity NPD9384 Approved
0.7213 Intermediate Similarity NPD316 Approved
0.72 Intermediate Similarity NPD2232 Approved
0.72 Intermediate Similarity NPD2233 Approved
0.72 Intermediate Similarity NPD2230 Approved
0.7197 Intermediate Similarity NPD3052 Approved
0.7197 Intermediate Similarity NPD5314 Approved
0.7197 Intermediate Similarity NPD2568 Approved
0.7197 Intermediate Similarity NPD3054 Approved
0.719 Intermediate Similarity NPD7325 Clinical (unspecified phase)
0.7185 Intermediate Similarity NPD7596 Clinical (unspecified phase)
0.7182 Intermediate Similarity NPD844 Approved
0.7182 Intermediate Similarity NPD1809 Phase 2
0.7177 Intermediate Similarity NPD2688 Clinical (unspecified phase)
0.7165 Intermediate Similarity NPD1134 Approved
0.7165 Intermediate Similarity NPD1131 Approved
0.7165 Intermediate Similarity NPD1129 Approved
0.7165 Intermediate Similarity NPD1135 Approved
0.7165 Intermediate Similarity NPD1133 Approved
0.7156 Intermediate Similarity NPD845 Approved
0.7119 Intermediate Similarity NPD9280 Clinical (unspecified phase)
0.7119 Intermediate Similarity NPD4025 Clinical (unspecified phase)
0.7117 Intermediate Similarity NPD2487 Clinical (unspecified phase)
0.7111 Intermediate Similarity NPD7978 Discontinued
0.7105 Intermediate Similarity NPD3681 Approved
0.7105 Intermediate Similarity NPD3683 Approved
0.7097 Intermediate Similarity NPD2286 Discontinued
0.7087 Intermediate Similarity NPD9634 Clinical (unspecified phase)
0.708 Intermediate Similarity NPD3400 Discontinued
0.708 Intermediate Similarity NPD6331 Phase 2
0.7077 Intermediate Similarity NPD1024 Discontinued
0.7073 Intermediate Similarity NPD2486 Discontinued
0.7071 Intermediate Similarity NPD7303 Discontinued
0.7064 Intermediate Similarity NPD6690 Approved
0.7063 Intermediate Similarity NPD2235 Phase 2
0.7063 Intermediate Similarity NPD2231 Phase 2
0.7063 Intermediate Similarity NPD3070 Discontinued
0.7049 Intermediate Similarity NPD3596 Phase 2
0.7045 Intermediate Similarity NPD5837 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD475 Phase 2
0.7023 Intermediate Similarity NPD3056 Clinical (unspecified phase)
0.7018 Intermediate Similarity NPD854 Approved
0.7018 Intermediate Similarity NPD855 Approved
0.7016 Intermediate Similarity NPD4235 Clinical (unspecified phase)
0.7009 Intermediate Similarity NPD9507 Approved
0.7008 Intermediate Similarity NPD9622 Approved
0.7008 Intermediate Similarity NPD4129 Approved
0.7008 Intermediate Similarity NPD1755 Approved
0.7008 Intermediate Similarity NPD3685 Discontinued
0.6991 Remote Similarity NPD9712 Approved
0.6977 Remote Similarity NPD9619 Approved
0.6977 Remote Similarity NPD9620 Approved
0.6977 Remote Similarity NPD9621 Approved
0.6975 Remote Similarity NPD4253 Approved
0.6975 Remote Similarity NPD4254 Approved
0.697 Remote Similarity NPD839 Approved
0.697 Remote Similarity NPD840 Approved
0.6967 Remote Similarity NPD709 Approved
0.6964 Remote Similarity NPD288 Approved
0.6963 Remote Similarity NPD4108 Discontinued
0.6957 Remote Similarity NPD5103 Approved
0.6953 Remote Similarity NPD7258 Clinical (unspecified phase)
0.694 Remote Similarity NPD1772 Clinical (unspecified phase)
0.694 Remote Similarity NPD2157 Approved
0.6935 Remote Similarity NPD6581 Approved
0.6935 Remote Similarity NPD6580 Approved
0.693 Remote Similarity NPD289 Clinical (unspecified phase)
0.6923 Remote Similarity NPD968 Approved
0.6923 Remote Similarity NPD1712 Approved
0.6917 Remote Similarity NPD2500 Approved
0.6917 Remote Similarity NPD2499 Approved
0.6912 Remote Similarity NPD2161 Phase 2
0.6909 Remote Similarity NPD1812 Approved
0.6909 Remote Similarity NPD159 Clinical (unspecified phase)
0.6909 Remote Similarity NPD1814 Approved
0.6905 Remote Similarity NPD3294 Phase 2
0.6905 Remote Similarity NPD3847 Discontinued
0.6903 Remote Similarity NPD9711 Approved
0.6903 Remote Similarity NPD9611 Approved
0.6903 Remote Similarity NPD9609 Approved

Structure

External Identifiers

PubChem CID   5372945
ChEMBL   CHEMBL64286
ZINC  

Physicochemical Properties

Molecular Weight:  283.12
ALogP:  -0.5981
MLogP:  2.89
XLogP:  3.764
# Rotatable Bonds:  8
Polar Surface Area:  73.05
# H-Bond Aceptor:  2
# H-Bond Donor:  3
# Rings:  2
# Heavy Atoms:  21

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