Natural Product: NPC311612

Natural Product ID:  NPC311612
Common Name:   Cucurbitacin D
IUPAC Name:   (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
Synonyms:   Cucurbitacin D
Molecular Formula:   C30H44O7
Standard InCHIKey:  SRPHMISUTWFFKJ-QJNWWGCFSA-N
Standard InCHI:  InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1
Canonical SMILES:  O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C1=O)(C)C
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
NPO32650 conobea scoparioides Species Plantaginaceae Eukaryota PMID[7852999]
NPO658 Leucopaxillus gentianeus Species Tricholomataceae Eukaryota fruiting bodies PMID[17190463]
NPO10443 Sloanea zuliaensis Species Elaeocarpaceae Eukaryota PMID[14640532]
NPO32449 eleaocarpus chinensis Species NA NA PMID[22239601]
NPO29574 Trichosanthis radix NA NA NA TCMSP*
NPO29552 Picrorhizae rhizoma NA NA NA TCMSP*
NPO13679 Trichosanthes bracteata Species Cucurbitaceae Eukaryota TM-MC*
NPO21707 Trichosanthes kirilowii Species Cucurbitaceae Eukaryota TM-MC*
NPO4702 Trichosanthes rosthornii Species Cucurbitaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT83 Cell Line MCF7 Homo sapiens GI50 = 20 nM 14640532
NPT397 Cell Line NCI-H460 Homo sapiens GI50 = 13 nM 14640532
NPT395 Cell Line SF-268 Homo sapiens GI50 = 21 nM 14640532
NPT4306 Cell Line JY Homo sapiens Inhibition = 12 % 7852999
NPT4306 Cell Line JY Homo sapiens Inhibition = 45 % 7852999
NPT4306 Cell Line JY Homo sapiens Inhibition = 58 % 7852999
NPT2 Others Unspecified Inhibition = 24.3 % 7852999
NPT2 Others Unspecified Inhibition = 64.6 % 7852999
NPT2 Others Unspecified Inhibition = 75.2 % 7852999
NPT2536 Individual Protein Leukocyte adhesion glycoprotein LFA-1 alpha Homo sapiens IC50 = 1360 nM 7852999
NPT2 Others Unspecified IC50 < 400 nM 15332833
NPT397 Cell Line NCI-H460 Homo sapiens IC50 = 0.12 ug/ml 17190463
NPT65 Cell Line HepG2 Homo sapiens EC50 = 9000 nM 21459003
NPT2 Others Unspecified EC50 = 70 nM 21459003
NPT65 Cell Line HepG2 Homo sapiens IC50 = 77330 nM 21459003
NPT165 Cell Line HeLa Homo sapiens IC50 = 700 nM 21459003
NPT2 Others Unspecified IC50 = 26000 nM 21459003
NPT65 Cell Line HepG2 Homo sapiens Inhibition = 74 % 21459003
NPT65 Cell Line HepG2 Homo sapiens Ratio IC50 = 107 21459003
NPT65 Cell Line HepG2 Homo sapiens Ratio IC50/EC50 = 9 21459003
NPT2 Others Unspecified Ratio IC50/EC50 = 379 21459003
NPT65 Cell Line HepG2 Homo sapiens Activity = 40 % 21459003
NPT368 Cell Line SN12C Homo sapiens GI50 792.5 nM PubChem BioAssay data set
NPT370 Cell Line NCI-H23 Homo sapiens GI50 1066.6 nM PubChem BioAssay data set
NPT371 Cell Line UO-31 Homo sapiens GI50 272.27 nM PubChem BioAssay data set
NPT369 Cell Line ACHN Homo sapiens GI50 591.56 nM PubChem BioAssay data set
NPT372 Cell Line HOP-92 Homo sapiens GI50 194.54 nM PubChem BioAssay data set
NPT116 Cell Line HL-60 Homo sapiens GI50 262.42 nM PubChem BioAssay data set
NPT374 Cell Line SF-539 Homo sapiens GI50 82.6 nM PubChem BioAssay data set
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 82.04 nM PubChem BioAssay data set
NPT375 Cell Line Malme-3M Homo sapiens GI50 67.92 nM PubChem BioAssay data set
NPT111 Cell Line K562 Homo sapiens GI50 287.08 nM PubChem BioAssay data set
NPT376 Cell Line A498 Homo sapiens GI50 50.58 nM PubChem BioAssay data set
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 200.91 nM PubChem BioAssay data set
NPT112 Cell Line MOLT-4 Homo sapiens GI50 952.8 nM PubChem BioAssay data set
NPT379 Cell Line HOP-62 Homo sapiens GI50 198.15 nM PubChem BioAssay data set
NPT380 Cell Line U-251 Homo sapiens GI50 92.26 nM PubChem BioAssay data set
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 1039.92 nM PubChem BioAssay data set
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 650.13 nM PubChem BioAssay data set
NPT572 Cell Line DMS-273 Homo sapiens GI50 34.04 nM PubChem BioAssay data set
NPT383 Cell Line SNB-19 Homo sapiens GI50 248.89 nM PubChem BioAssay data set
NPT384 Cell Line TK-10 Homo sapiens GI50 239.33 nM PubChem BioAssay data set
NPT385 Cell Line SR Homo sapiens GI50 117.76 nM PubChem BioAssay data set
NPT323 Cell Line SW-620 Homo sapiens GI50 91.41 nM PubChem BioAssay data set
NPT573 Cell Line M19-MEL Homo sapiens GI50 390.84 nM PubChem BioAssay data set
NPT455 Cell Line NCI-H522 Homo sapiens GI50 127.64 nM PubChem BioAssay data set
NPT386 Cell Line KM12 Homo sapiens GI50 623.73 nM PubChem BioAssay data set
NPT574 Cell Line XF498 Homo sapiens GI50 22.96 nM PubChem BioAssay data set
NPT387 Cell Line M14 Homo sapiens GI50 76.03 nM PubChem BioAssay data set
NPT388 Cell Line NCI-H322M Homo sapiens GI50 3605.79 nM PubChem BioAssay data set
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 22.8 nM PubChem BioAssay data set
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 363.08 nM PubChem BioAssay data set
NPT390 Cell Line LOX IMVI Homo sapiens GI50 56.23 nM PubChem BioAssay data set
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 54.33 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens GI50 177.01 nM PubChem BioAssay data set
NPT575 Cell Line KM-20L2 Homo sapiens GI50 162.93 nM PubChem BioAssay data set
NPT392 Cell Line SNB-75 Homo sapiens GI50 590.2 nM PubChem BioAssay data set
NPT391 Cell Line HCC 2998 Homo sapiens GI50 246.04 nM PubChem BioAssay data set
NPT148 Cell Line HCT-15 Homo sapiens GI50 114.02 nM PubChem BioAssay data set
NPT393 Cell Line HCT-116 Homo sapiens GI50 111.69 nM PubChem BioAssay data set
NPT395 Cell Line SF-268 Homo sapiens GI50 104.47 nM PubChem BioAssay data set
NPT394 Cell Line EKVX Homo sapiens GI50 374.97 nM PubChem BioAssay data set
NPT731 Cell Line LXFL 529 Homo sapiens GI50 72.95 nM PubChem BioAssay data set
NPT576 Cell Line DMS-114 Homo sapiens GI50 198.61 nM PubChem BioAssay data set
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 281.19 nM PubChem BioAssay data set
NPT397 Cell Line NCI-H460 Homo sapiens GI50 89.54 nM PubChem BioAssay data set
NPT398 Cell Line UACC-62 Homo sapiens GI50 43.75 nM PubChem BioAssay data set
NPT308 Cell Line CAKI-1 Homo sapiens GI50 115.88 nM PubChem BioAssay data set
NPT458 Cell Line IGROV-1 Homo sapiens GI50 375.84 nM PubChem BioAssay data set
NPT399 Cell Line SF-295 Homo sapiens GI50 344.35 nM PubChem BioAssay data set
NPT577 Cell Line RXF 631 Homo sapiens GI50 205.59 nM PubChem BioAssay data set
NPT578 Cell Line SNB-78 Homo sapiens GI50 86.7 nM PubChem BioAssay data set
NPT403 Cell Line UACC-257 Homo sapiens GI50 96.83 nM PubChem BioAssay data set
NPT401 Cell Line 786-0 Homo sapiens GI50 100 nM PubChem BioAssay data set
NPT579 Cell Line DLD-1 Homo sapiens GI50 86.3 nM PubChem BioAssay data set
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 68.71 nM PubChem BioAssay data set
NPT405 Cell Line NCI-H226 Homo sapiens GI50 276.69 nM PubChem BioAssay data set
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 65.31 nM PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens GI50 111.94 nM PubChem BioAssay data set
NPT406 Cell Line RXF 393 Homo sapiens GI50 96.38 nM PubChem BioAssay data set
NPT407 Cell Line COLO 205 Homo sapiens GI50 181.13 nM PubChem BioAssay data set
NPT732 Cell Line HOP-18 Homo sapiens GI50 74.82 nM PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens IC50 = 120 nM 22239601
NPT139 Cell Line HT-29 Homo sapiens IC50 > 10000 nM 22239601
NPT2 Others Unspecified IC50 = 1410 nM 25599949
NPT170 Cell Line SK-MEL-28 Homo sapiens IC50 = 1220 nM 25599949
NPT83 Cell Line MCF7 Homo sapiens IC50 = 598 nM 25756299

  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 NPC311612 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
0.9895 High Similarity NPC87351
0.9588 High Similarity NPC111323
0.95 High Similarity NPC214644
0.9495 High Similarity NPC185
0.92 High Similarity NPC257353
0.9082 High Similarity NPC144956
0.9062 High Similarity NPC472932
0.9038 High Similarity NPC475524
0.9038 High Similarity NPC100267
0.9 High Similarity NPC249187
0.9 High Similarity NPC247957
0.8969 High Similarity NPC49371
0.8962 High Similarity NPC148458
0.89 High Similarity NPC477915
0.89 High Similarity NPC473424
0.8889 High Similarity NPC474720
0.8879 High Similarity NPC471854
0.8878 High Similarity NPC18509
0.8824 High Similarity NPC149047
0.8788 High Similarity NPC197386
0.8776 High Similarity NPC249954
0.8774 High Similarity NPC108721
0.8774 High Similarity NPC73300
0.8763 High Similarity NPC8993
0.875 High Similarity NPC475806
0.8738 High Similarity NPC220229
0.8738 High Similarity NPC475060
0.8738 High Similarity NPC83744
0.8738 High Similarity NPC475294
0.8738 High Similarity NPC477916
0.8737 High Similarity NPC326627
0.8737 High Similarity NPC310010
0.8737 High Similarity NPC477943
0.8737 High Similarity NPC2983
0.8725 High Similarity NPC204833
0.8725 High Similarity NPC209502
0.8725 High Similarity NPC137657
0.8725 High Similarity NPC72255
0.8704 High Similarity NPC239273
0.87 High Similarity NPC154072
0.8679 High Similarity NPC221144
0.8673 High Similarity NPC259286
0.866 High Similarity NPC474736
0.866 High Similarity NPC233118
0.866 High Similarity NPC472930
0.8654 High Similarity NPC217201
0.8654 High Similarity NPC65941
0.8654 High Similarity NPC329417
0.8646 High Similarity NPC320026
0.8641 High Similarity NPC476027
0.8641 High Similarity NPC85829
0.8641 High Similarity NPC150531
0.8641 High Similarity NPC97202
0.8641 High Similarity NPC50692
0.8641 High Similarity NPC214264
0.8641 High Similarity NPC319077
0.8641 High Similarity NPC260268
0.8641 High Similarity NPC49958
0.8641 High Similarity NPC152695
0.8641 High Similarity NPC302607
0.8641 High Similarity NPC48733
0.8641 High Similarity NPC171137
0.8641 High Similarity NPC202167
0.8641 High Similarity NPC296945
0.8627 High Similarity NPC191892
0.8624 High Similarity NPC311554
0.8624 High Similarity NPC257457
0.8614 High Similarity NPC302537
0.8614 High Similarity NPC163372
0.8586 High Similarity NPC471463
0.8571 High Similarity NPC11710
0.8558 High Similarity NPC44063
0.8557 High Similarity NPC185936
0.8557 High Similarity NPC473998
0.8557 High Similarity NPC472978
0.8557 High Similarity NPC168027
0.8544 High Similarity NPC235889
0.8542 High Similarity NPC473999
0.8542 High Similarity NPC76879
0.8542 High Similarity NPC309603
0.8529 High Similarity NPC204450
0.8529 High Similarity NPC308726
0.8529 High Similarity NPC195290
0.8529 High Similarity NPC119601
0.85 High Similarity NPC107243
0.8485 Intermediate Similarity NPC271195
0.8485 Intermediate Similarity NPC180950
0.8476 Intermediate Similarity NPC177064
0.8476 Intermediate Similarity NPC295244
0.8469 Intermediate Similarity NPC69454
0.8469 Intermediate Similarity NPC472942
0.8469 Intermediate Similarity NPC474807
0.8462 Intermediate Similarity NPC60681
0.8462 Intermediate Similarity NPC181265
0.8454 Intermediate Similarity NPC48010
0.8447 Intermediate Similarity NPC236390
0.8447 Intermediate Similarity NPC26478
0.8447 Intermediate Similarity NPC117185
0.8431 Intermediate Similarity NPC224720
0.8431 Intermediate Similarity NPC476240
0.8431 Intermediate Similarity NPC476223
0.8421 Intermediate Similarity NPC469994
0.8421 Intermediate Similarity NPC327115
0.8416 Intermediate Similarity NPC103051
0.8416 Intermediate Similarity NPC147954
0.8416 Intermediate Similarity NPC235464
0.8416 Intermediate Similarity NPC166745
0.84 Intermediate Similarity NPC192428
0.8396 Intermediate Similarity NPC258543
0.8396 Intermediate Similarity NPC241927
0.8396 Intermediate Similarity NPC2766
0.8384 Intermediate Similarity NPC292793
0.8384 Intermediate Similarity NPC299100
0.8384 Intermediate Similarity NPC196485
0.8384 Intermediate Similarity NPC245972
0.8384 Intermediate Similarity NPC472977
0.8384 Intermediate Similarity NPC474690
0.8384 Intermediate Similarity NPC472976
0.8381 Intermediate Similarity NPC165873
0.8381 Intermediate Similarity NPC43285
0.8381 Intermediate Similarity NPC472925
0.8381 Intermediate Similarity NPC58370
0.8367 Intermediate Similarity NPC63748
0.8351 Intermediate Similarity NPC474245
0.8351 Intermediate Similarity NPC31985
0.8351 Intermediate Similarity NPC123912
0.8351 Intermediate Similarity NPC472973
0.8351 Intermediate Similarity NPC1015
0.835 Intermediate Similarity NPC185530
0.835 Intermediate Similarity NPC136289
0.8333 Intermediate Similarity NPC71348
0.8333 Intermediate Similarity NPC317590
0.8333 Intermediate Similarity NPC207251
0.8333 Intermediate Similarity NPC58063
0.8333 Intermediate Similarity NPC476274
0.8333 Intermediate Similarity NPC15390
0.8333 Intermediate Similarity NPC287833
0.8318 Intermediate Similarity NPC235077
0.8318 Intermediate Similarity NPC76084
0.8317 Intermediate Similarity NPC57416
0.8317 Intermediate Similarity NPC474938
0.8317 Intermediate Similarity NPC474785
0.8316 Intermediate Similarity NPC471224
0.8316 Intermediate Similarity NPC474218
0.8316 Intermediate Similarity NPC469948
0.83 Intermediate Similarity NPC174948
0.83 Intermediate Similarity NPC272617
0.83 Intermediate Similarity NPC173875
0.83 Intermediate Similarity NPC469995
0.83 Intermediate Similarity NPC318282
0.83 Intermediate Similarity NPC473170
0.8288 Intermediate Similarity NPC329736
0.8286 Intermediate Similarity NPC196528
0.8286 Intermediate Similarity NPC166607
0.8283 Intermediate Similarity NPC109305
0.8283 Intermediate Similarity NPC125180
0.8265 Intermediate Similarity NPC69622
0.8265 Intermediate Similarity NPC171441
0.8257 Intermediate Similarity NPC317210
0.8252 Intermediate Similarity NPC81530
0.8247 Intermediate Similarity NPC328539
0.8241 Intermediate Similarity NPC472928
0.8241 Intermediate Similarity NPC43775
0.8241 Intermediate Similarity NPC214797
0.8241 Intermediate Similarity NPC231589
0.8241 Intermediate Similarity NPC118860
0.8235 Intermediate Similarity NPC10364
0.8235 Intermediate Similarity NPC114274
0.8229 Intermediate Similarity NPC474732
0.8229 Intermediate Similarity NPC94666
0.8229 Intermediate Similarity NPC474733
0.8229 Intermediate Similarity NPC474778
0.8229 Intermediate Similarity NPC31564
0.8229 Intermediate Similarity NPC145879
0.8229 Intermediate Similarity NPC51014
0.8229 Intermediate Similarity NPC20688
0.8224 Intermediate Similarity NPC470257
0.8224 Intermediate Similarity NPC304495
0.8218 Intermediate Similarity NPC305483
0.8218 Intermediate Similarity NPC96859
0.8218 Intermediate Similarity NPC328162
0.8218 Intermediate Similarity NPC328371
0.8218 Intermediate Similarity NPC117133
0.8214 Intermediate Similarity NPC61520
0.8211 Intermediate Similarity NPC329043
0.8211 Intermediate Similarity NPC144258
0.8211 Intermediate Similarity NPC214043
0.8211 Intermediate Similarity NPC476412
0.8211 Intermediate Similarity NPC237712
0.8211 Intermediate Similarity NPC58841
0.8211 Intermediate Similarity NPC321187
0.8211 Intermediate Similarity NPC161423
0.8211 Intermediate Similarity NPC227064
0.8211 Intermediate Similarity NPC85774
0.8211 Intermediate Similarity NPC82902
0.82 Intermediate Similarity NPC473162
0.82 Intermediate Similarity NPC473172
0.82 Intermediate Similarity NPC111015
0.8198 Intermediate Similarity NPC472934
0.819 Intermediate Similarity NPC75531

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC311612 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
0.9286 High Similarity NPD5211 Phase 2
0.91 High Similarity NPD5141 Approved
0.9082 High Similarity NPD5286 Approved
0.9082 High Similarity NPD4696 Approved
0.9082 High Similarity NPD5285 Approved
0.89 High Similarity NPD4633 Approved
0.89 High Similarity NPD5225 Approved
0.89 High Similarity NPD5224 Approved
0.89 High Similarity NPD5226 Approved
0.8878 High Similarity NPD4755 Approved
0.8866 High Similarity NPD4629 Approved
0.8866 High Similarity NPD5210 Approved
0.8812 High Similarity NPD5174 Approved
0.8812 High Similarity NPD5175 Approved
0.88 High Similarity NPD5223 Approved
0.8737 High Similarity NPD4753 Phase 2
0.87 High Similarity NPD4700 Approved
0.8654 High Similarity NPD6881 Approved
0.8654 High Similarity NPD6899 Approved
0.8586 High Similarity NPD5221 Approved
0.8586 High Similarity NPD5220 Clinical (unspecified phase)
0.8586 High Similarity NPD5222 Approved
0.8585 High Similarity NPD6649 Approved
0.8585 High Similarity NPD6650 Approved
0.8558 High Similarity NPD5697 Approved
0.8557 High Similarity NPD6079 Approved
0.85 High Similarity NPD5173 Approved
0.8491 Intermediate Similarity NPD7102 Approved
0.8491 Intermediate Similarity NPD6883 Approved
0.8491 Intermediate Similarity NPD7290 Approved
0.8476 Intermediate Similarity NPD4730 Approved
0.8476 Intermediate Similarity NPD4729 Approved
0.8462 Intermediate Similarity NPD7128 Approved
0.8462 Intermediate Similarity NPD6675 Approved
0.8462 Intermediate Similarity NPD6402 Approved
0.8462 Intermediate Similarity NPD5739 Approved
0.8411 Intermediate Similarity NPD6617 Approved
0.8411 Intermediate Similarity NPD6869 Approved
0.8411 Intermediate Similarity NPD6847 Approved
0.8411 Intermediate Similarity NPD8130 Phase 1
0.84 Intermediate Similarity NPD4697 Phase 3
0.8396 Intermediate Similarity NPD6014 Approved
0.8396 Intermediate Similarity NPD6013 Approved
0.8396 Intermediate Similarity NPD6372 Approved
0.8396 Intermediate Similarity NPD6373 Approved
0.8396 Intermediate Similarity NPD6012 Approved
0.8351 Intermediate Similarity NPD5328 Approved
0.8333 Intermediate Similarity NPD6882 Approved
0.8333 Intermediate Similarity NPD8297 Approved
0.8318 Intermediate Similarity NPD4634 Approved
0.8318 Intermediate Similarity NPD5249 Phase 3
0.8318 Intermediate Similarity NPD5251 Approved
0.8318 Intermediate Similarity NPD5247 Approved
0.8318 Intermediate Similarity NPD5248 Approved
0.8318 Intermediate Similarity NPD5250 Approved
0.8317 Intermediate Similarity NPD6084 Phase 2
0.8317 Intermediate Similarity NPD6083 Phase 2
0.8316 Intermediate Similarity NPD5329 Approved
0.8302 Intermediate Similarity NPD6011 Approved
0.8302 Intermediate Similarity NPD7320 Approved
0.8302 Intermediate Similarity NPD5128 Approved
0.8286 Intermediate Similarity NPD4767 Approved
0.8286 Intermediate Similarity NPD4768 Approved
0.8269 Intermediate Similarity NPD4754 Approved
0.8241 Intermediate Similarity NPD5215 Approved
0.8241 Intermediate Similarity NPD5216 Approved
0.8241 Intermediate Similarity NPD5217 Approved
0.8229 Intermediate Similarity NPD5690 Phase 2
0.8211 Intermediate Similarity NPD3666 Approved
0.8211 Intermediate Similarity NPD3133 Approved
0.8211 Intermediate Similarity NPD3665 Phase 1
0.8211 Intermediate Similarity NPD4197 Approved
0.8208 Intermediate Similarity NPD5701 Approved
0.8148 Intermediate Similarity NPD5134 Clinical (unspecified phase)
0.8148 Intermediate Similarity NPD5135 Approved
0.8148 Intermediate Similarity NPD5169 Approved
0.81 Intermediate Similarity NPD4202 Approved
0.8073 Intermediate Similarity NPD5127 Approved
0.8058 Intermediate Similarity NPD5696 Approved
0.8041 Intermediate Similarity NPD3618 Phase 1
0.8021 Intermediate Similarity NPD4786 Approved
0.8 Intermediate Similarity NPD4221 Approved
0.8 Intermediate Similarity NPD4223 Phase 3
0.7941 Intermediate Similarity NPD5695 Phase 3
0.7928 Intermediate Similarity NPD4632 Approved
0.7909 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7895 Intermediate Similarity NPD7100 Approved
0.7895 Intermediate Similarity NPD7101 Approved
0.7876 Intermediate Similarity NPD7115 Discovery
0.7857 Intermediate Similarity NPD5167 Approved
0.7857 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD5280 Approved
0.7857 Intermediate Similarity NPD4694 Approved
0.7857 Intermediate Similarity NPD5279 Phase 3
0.7826 Intermediate Similarity NPD6054 Approved
0.7812 Intermediate Similarity NPD3667 Approved
0.7807 Intermediate Similarity NPD6335 Approved
0.7798 Intermediate Similarity NPD5168 Approved
0.7788 Intermediate Similarity NPD6274 Approved
0.7732 Intermediate Similarity NPD4788 Approved
0.7719 Intermediate Similarity NPD6009 Approved
0.7719 Intermediate Similarity NPD6317 Approved
0.7692 Intermediate Similarity NPD6370 Approved
0.7684 Intermediate Similarity NPD4195 Approved
0.7677 Intermediate Similarity NPD4688 Approved
0.7677 Intermediate Similarity NPD5205 Approved
0.7677 Intermediate Similarity NPD4689 Approved
0.7677 Intermediate Similarity NPD4138 Approved
0.7677 Intermediate Similarity NPD4690 Approved
0.7677 Intermediate Similarity NPD4693 Phase 3
0.7672 Intermediate Similarity NPD6319 Approved
0.7664 Intermediate Similarity NPD5091 Approved
0.7652 Intermediate Similarity NPD6314 Approved
0.7652 Intermediate Similarity NPD6313 Approved
0.7647 Intermediate Similarity NPD5284 Approved
0.7647 Intermediate Similarity NPD5281 Approved
0.7624 Intermediate Similarity NPD6904 Approved
0.7624 Intermediate Similarity NPD6673 Approved
0.7624 Intermediate Similarity NPD6080 Approved
0.7607 Intermediate Similarity NPD6291 Clinical (unspecified phase)
0.7607 Intermediate Similarity NPD6015 Approved
0.7607 Intermediate Similarity NPD6016 Approved
0.7604 Intermediate Similarity NPD4695 Discontinued
0.7573 Intermediate Similarity NPD6399 Phase 3
0.7563 Intermediate Similarity NPD7492 Approved
0.7542 Intermediate Similarity NPD5988 Approved
0.7525 Intermediate Similarity NPD6672 Approved
0.7525 Intermediate Similarity NPD5737 Approved
0.7521 Intermediate Similarity NPD6059 Approved
0.75 Intermediate Similarity NPD6684 Approved
0.75 Intermediate Similarity NPD7334 Approved
0.75 Intermediate Similarity NPD7521 Approved
0.75 Intermediate Similarity NPD4623 Approved
0.75 Intermediate Similarity NPD6409 Approved
0.75 Intermediate Similarity NPD4519 Discontinued
0.75 Intermediate Similarity NPD7146 Approved
0.75 Intermediate Similarity NPD6616 Approved
0.75 Intermediate Similarity NPD5330 Approved
0.7479 Intermediate Similarity NPD7604 Phase 2
0.7478 Intermediate Similarity NPD6868 Approved
0.7476 Intermediate Similarity NPD5693 Phase 1
0.7458 Intermediate Similarity NPD6909 Approved
0.7458 Intermediate Similarity NPD5983 Phase 2
0.7458 Intermediate Similarity NPD6908 Approved
0.7455 Intermediate Similarity NPD6008 Approved
0.7438 Intermediate Similarity NPD7078 Approved
0.7429 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.74 Intermediate Similarity NPD5363 Approved
0.7396 Intermediate Similarity NPD3617 Approved
0.7379 Intermediate Similarity NPD5785 Approved
0.7377 Intermediate Similarity NPD7736 Approved
0.7355 Intermediate Similarity NPD6336 Discontinued
0.7353 Intermediate Similarity NPD6903 Approved
0.7353 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7327 Intermediate Similarity NPD6098 Approved
0.7315 Intermediate Similarity NPD7640 Approved
0.7315 Intermediate Similarity NPD7639 Approved
0.7308 Intermediate Similarity NPD6050 Approved
0.7308 Intermediate Similarity NPD5694 Approved
0.7308 Intermediate Similarity NPD7515 Phase 2
0.73 Intermediate Similarity NPD3668 Phase 3
0.7288 Intermediate Similarity NPD4522 Approved
0.7255 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.7238 Intermediate Similarity NPD5133 Approved
0.7232 Intermediate Similarity NPD6412 Phase 2
0.7228 Intermediate Similarity NPD1696 Phase 3
0.7222 Intermediate Similarity NPD7638 Approved
0.7217 Intermediate Similarity NPD6053 Discontinued
0.7212 Intermediate Similarity NPD5692 Phase 3
0.7188 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7184 Intermediate Similarity NPD4518 Approved
0.7158 Intermediate Similarity NPD4784 Approved
0.7158 Intermediate Similarity NPD4785 Approved
0.7157 Intermediate Similarity NPD5786 Approved
0.7154 Intermediate Similarity NPD8293 Discontinued
0.71 Intermediate Similarity NPD4269 Approved
0.71 Intermediate Similarity NPD4270 Approved
0.7083 Intermediate Similarity NPD7339 Approved
0.7083 Intermediate Similarity NPD6942 Approved
0.708 Intermediate Similarity NPD6614 Approved
0.7071 Intermediate Similarity NPD7525 Registered
0.7048 Intermediate Similarity NPD5207 Approved
0.7048 Intermediate Similarity NPD4096 Approved
0.7041 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.703 Intermediate Similarity NPD5362 Discontinued
0.7019 Intermediate Similarity NPD5208 Approved
0.7009 Intermediate Similarity NPD7748 Approved
0.7009 Intermediate Similarity NPD6001 Approved
0.7 Intermediate Similarity NPD4692 Approved
0.7 Intermediate Similarity NPD4139 Approved
0.6981 Remote Similarity NPD6411 Approved
0.6972 Remote Similarity NPD7902 Approved
0.696 Remote Similarity NPD6033 Approved
0.6952 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6947 Remote Similarity NPD4243 Approved
0.6935 Remote Similarity NPD7507 Approved
0.6923 Remote Similarity NPD3573 Approved
0.6916 Remote Similarity NPD5779 Approved
0.6916 Remote Similarity NPD5778 Approved
0.6909 Remote Similarity NPD4225 Approved

Structure

External Identifiers

PubChem CID   5281318
ChEMBL   CHEMBL493646
ZINC  

Physicochemical Properties

Molecular Weight:  516.31
ALogP:  0.3918
MLogP:  3.99
XLogP:  1.985
# Rotatable Bonds:  16
Polar Surface Area:  132.13
# H-Bond Aceptor:  7
# H-Bond Donor:  4
# Rings:  4
# Heavy Atoms:  37

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