Natural Product: NPC113989

Natural Product ID:  NPC113989
Common Name:   O-Acetylursolic Acid
IUPAC Name:   (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Synonyms:   3-Acetylursolic Acid; 3Beta-O-Acetylursolic Acid; O-Acetylursolic Acid
Molecular Formula:   C32H50O4
Standard InCHIKey:  PHFUCJXOLZAQNH-OTMOLZNZSA-N
Standard InCHI:  InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1
Canonical SMILES:  CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)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
NPO11905 Polygala japonica Species Polygalaceae Eukaryota UNPD*
NPO32601 ilex sp. Species Aquifoliaceae Eukaryota Brazil PMID[15497942]
NPO26571 Ilex paraguariensis Species Aquifoliaceae Eukaryota leaves Mato Leitao, RS, Brazil PMID[18192087]
NPO18340 Ligustrum lucidum Species Oleaceae Eukaryota TCM_Taiwan*
NPO27018 Cynomorium songaricum Species Cynomoriaceae Eukaryota TCM_Taiwan*
NPO31026 Myrica rubra Species Myricaceae Eukaryota TCM_Taiwan*
NPO31547 Chaenomeles lagenaria Species Rosaceae Eukaryota TCM_Taiwan*
NPO14519 Coryphantha greenwoodii Species Cactaceae Eukaryota UNPD*
NPO11389 Narcissus nivalis Species Amaryllidaceae Eukaryota UNPD*
NPO15412 Proustia ilicifolia Species Asteraceae Eukaryota UNPD*
NPO13630 Lawsonia alba Species Anthribidae Eukaryota UNPD*
NPO1502 Taverniera aegyptiaca Species Fabaceae Eukaryota UNPD*
NPO15303 Phyllosma capensis Species Rutaceae Eukaryota UNPD*
NPO18105 Fructus ligustri lucidi NA NA NA TCMSP*
NPO1963 Ilicis cornutae folium immayuri NA NA NA TCMSP*
NPO27018 Cynomorium songaricum Species Cynomoriaceae Eukaryota TM-MC*
NPO13989 Uncaria macrophylla Species Rubiaceae Eukaryota TM-MC*
NPO14112 Uncaria rhynchophylla Species Rubiaceae Eukaryota TM-MC*
NPO29352 Uncaria sinensis Species Rubiaceae Eukaryota TM-MC*
NPO3813 Chaenomeles speciosa Species Rosaceae Eukaryota TCMID*
NPO26876 Rubus parviforlius Species Rosaceae Eukaryota TCMID*
NPO3152 Morella rubra Species Myricaceae Eukaryota TCMID*
NPO18340 Ligustrum lucidum Species Oleaceae Eukaryota TCMID*
NPO27018 Cynomorium songaricum Species Cynomoriaceae Eukaryota TCMID*
NPO18418 Ficus microcarpa Species Moraceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 24930 nM 17967541
NPT2249 Individual Protein Histidine-rich protein Plasmodium falciparum Inhibition = 0 % 17967541
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 42.7 ug/ml 18192087
NPT165 Cell Line HeLa Homo sapiens Inhibition = 37.84 % 19091579
NPT165 Cell Line HeLa Homo sapiens IC50 > 10000 nM 19091579
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi IC50 > 32000 nM 15497942
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei IC50 = 17000 nM 15497942
NPT2 Others Unspecified IC50 = 14270 nM 19758808
NPT174 Organism Streptococcus Streptococcus EC50 = 3261 nM PubChem BioAssay data set
NPT47 Individual Protein ATP-dependent DNA helicase Q1 Homo sapiens Potency = 562.3 nM PubChem BioAssay data set
NPT1252 Organism Streptococcus sp. 'group A' Streptococcus sp. 'group A' EC50 = 2111 nM PubChem BioAssay data set
NPT54 Individual Protein Nonstructural protein 1 Influenza A virus Potency = 3981.1 nM PubChem BioAssay data set
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 354.8 nM PubChem BioAssay data set
NPT1254 Individual Protein Streptokinase A Streptococcus pyogenes serotype M1 EC50 = 2828 nM PubChem BioAssay data set
NPT59 Individual Protein DNA polymerase beta Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 22387.2 nM PubChem BioAssay data set
NPT2681 Individual Protein Glycogen phosphorylase, muscle form Oryctolagus cuniculus IC50 = 131825.67 nM 21439694
NPT2681 Individual Protein Glycogen phosphorylase, muscle form Oryctolagus cuniculus IC50 = 131000 nM 21439694
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 18526 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 16511.3 nM PubChem BioAssay data set
NPT2297 Cell Line ASPC1 Homo sapiens IC50 = 71000 nM 22959527
NPT139 Cell Line HT-29 Homo sapiens IC50 = 23890 nM 21664827
NPT65 Cell Line HepG2 Homo sapiens IC50 = 37670 nM 21664827
NPT547 Cell Line BGC-823 Homo sapiens IC50 = 19360 nM 21664827
NPT2 Others Unspecified IC50 = 92940 nM 21664827
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency 19952.6 nM PubChem BioAssay data set
NPT3142 Individual Protein Tryptophan 5-monooxygenase 1 Rattus norvegicus Inhibition = 1 % 24844139
NPT2 Others Unspecified Activity = 4.1 % 24844139
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 12090 nM 27112454

  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 NPC113989 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 NPC120840
0.9882 High Similarity NPC470590
0.9882 High Similarity NPC77099
0.9882 High Similarity NPC285184
0.9882 High Similarity NPC60755
0.9881 High Similarity NPC30522
0.9767 High Similarity NPC86368
0.9765 High Similarity NPC474728
0.9655 High Similarity NPC23621
0.9655 High Similarity NPC184006
0.9655 High Similarity NPC74751
0.9655 High Similarity NPC296164
0.9655 High Similarity NPC78580
0.9643 High Similarity NPC162107
0.9643 High Similarity NPC46912
0.9545 High Similarity NPC23241
0.9545 High Similarity NPC195715
0.9545 High Similarity NPC474727
0.9529 High Similarity NPC182797
0.9529 High Similarity NPC52169
0.9529 High Similarity NPC40552
0.9529 High Similarity NPC246708
0.9524 High Similarity NPC10005
0.9524 High Similarity NPC329943
0.9524 High Similarity NPC9892
0.9524 High Similarity NPC91525
0.9438 High Similarity NPC327179
0.9438 High Similarity NPC230151
0.9419 High Similarity NPC290972
0.9419 High Similarity NPC470588
0.9419 High Similarity NPC61543
0.9419 High Similarity NPC121798
0.9419 High Similarity NPC64872
0.9419 High Similarity NPC263393
0.9419 High Similarity NPC270768
0.9419 High Similarity NPC475049
0.9419 High Similarity NPC225585
0.9419 High Similarity NPC127689
0.9419 High Similarity NPC234346
0.9419 High Similarity NPC293048
0.9419 High Similarity NPC130520
0.9419 High Similarity NPC274330
0.9419 High Similarity NPC25906
0.9419 High Similarity NPC198664
0.9419 High Similarity NPC59263
0.9419 High Similarity NPC143232
0.9412 High Similarity NPC293564
0.9412 High Similarity NPC68160
0.9412 High Similarity NPC242468
0.9412 High Similarity NPC51700
0.9412 High Similarity NPC88716
0.9412 High Similarity NPC18064
0.9412 High Similarity NPC307426
0.9412 High Similarity NPC102683
0.9412 High Similarity NPC130577
0.9412 High Similarity NPC98442
0.9412 High Similarity NPC171203
0.9412 High Similarity NPC142415
0.9333 High Similarity NPC476878
0.9333 High Similarity NPC26413
0.9333 High Similarity NPC158347
0.9333 High Similarity NPC476879
0.9318 High Similarity NPC307335
0.9318 High Similarity NPC74855
0.9318 High Similarity NPC63118
0.9318 High Similarity NPC295643
0.9318 High Similarity NPC272075
0.9318 High Similarity NPC474436
0.9318 High Similarity NPC49776
0.9318 High Similarity NPC214756
0.9318 High Similarity NPC136313
0.931 High Similarity NPC273621
0.931 High Similarity NPC210037
0.931 High Similarity NPC126369
0.931 High Similarity NPC130278
0.931 High Similarity NPC111110
0.931 High Similarity NPC290614
0.931 High Similarity NPC7260
0.931 High Similarity NPC227467
0.931 High Similarity NPC470589
0.931 High Similarity NPC18872
0.931 High Similarity NPC291028
0.931 High Similarity NPC120968
0.931 High Similarity NPC477872
0.9302 High Similarity NPC470629
0.9302 High Similarity NPC181225
0.9302 High Similarity NPC473242
0.9302 High Similarity NPC290690
0.9302 High Similarity NPC224145
0.9302 High Similarity NPC474512
0.9302 High Similarity NPC17733
0.9294 High Similarity NPC72638
0.9294 High Similarity NPC325594
0.9231 High Similarity NPC471966
0.9231 High Similarity NPC58942
0.9231 High Similarity NPC260149
0.9213 High Similarity NPC91010
0.9205 High Similarity NPC228784
0.9205 High Similarity NPC288833
0.9205 High Similarity NPC300351
0.9205 High Similarity NPC158030
0.9205 High Similarity NPC187722
0.9205 High Similarity NPC282616
0.9205 High Similarity NPC65120
0.9205 High Similarity NPC4036
0.9205 High Similarity NPC474525
0.9205 High Similarity NPC235884
0.9205 High Similarity NPC324341
0.9205 High Similarity NPC71074
0.9205 High Similarity NPC306541
0.9205 High Similarity NPC105189
0.9205 High Similarity NPC155120
0.9205 High Similarity NPC84319
0.9205 High Similarity NPC52021
0.9205 High Similarity NPC966
0.9205 High Similarity NPC472149
0.9205 High Similarity NPC145067
0.9205 High Similarity NPC233455
0.9205 High Similarity NPC25299
0.9195 High Similarity NPC95246
0.9195 High Similarity NPC474972
0.9195 High Similarity NPC161751
0.9176 High Similarity NPC191965
0.9167 High Similarity NPC200752
0.9101 High Similarity NPC158059
0.9101 High Similarity NPC229281
0.9101 High Similarity NPC118519
0.9101 High Similarity NPC202728
0.9101 High Similarity NPC169343
0.9101 High Similarity NPC298554
0.9101 High Similarity NPC275809
0.9091 High Similarity NPC172361
0.9091 High Similarity NPC471896
0.9091 High Similarity NPC49320
0.9091 High Similarity NPC46441
0.9091 High Similarity NPC193750
0.9091 High Similarity NPC86372
0.907 High Similarity NPC137306
0.907 High Similarity NPC73038
0.907 High Similarity NPC84121
0.9048 High Similarity NPC286786
0.9032 High Similarity NPC233012
0.9032 High Similarity NPC54909
0.9022 High Similarity NPC164349
0.9011 High Similarity NPC98874
0.9 High Similarity NPC145667
0.9 High Similarity NPC222047
0.9 High Similarity NPC114159
0.9 High Similarity NPC159365
0.9 High Similarity NPC88116
0.9 High Similarity NPC6818
0.9 High Similarity NPC474963
0.9 High Similarity NPC299996
0.9 High Similarity NPC263548
0.9 High Similarity NPC32407
0.9 High Similarity NPC231063
0.9 High Similarity NPC20235
0.9 High Similarity NPC474529
0.9 High Similarity NPC209868
0.9 High Similarity NPC282395
0.9 High Similarity NPC191412
0.8989 High Similarity NPC475708
0.8989 High Similarity NPC6255
0.8989 High Similarity NPC471588
0.8989 High Similarity NPC38754
0.8977 High Similarity NPC474686
0.8977 High Similarity NPC474700
0.8966 High Similarity NPC71507
0.8953 High Similarity NPC133954
0.8941 High Similarity NPC132386
0.8929 High Similarity NPC195334
0.8929 High Similarity NPC290495
0.8925 High Similarity NPC475156
0.8925 High Similarity NPC473576
0.8913 High Similarity NPC259788
0.8913 High Similarity NPC255589
0.8901 High Similarity NPC198245
0.8901 High Similarity NPC96916
0.8901 High Similarity NPC473240
0.8901 High Similarity NPC148523
0.8901 High Similarity NPC139570
0.8889 High Similarity NPC474806
0.8889 High Similarity NPC133579
0.8889 High Similarity NPC118490
0.8876 High Similarity NPC111585
0.8876 High Similarity NPC175628
0.8876 High Similarity NPC148414
0.8876 High Similarity NPC198818
0.8864 High Similarity NPC474845
0.8864 High Similarity NPC4309
0.8851 High Similarity NPC475862
0.8851 High Similarity NPC213412
0.8851 High Similarity NPC95594
0.8851 High Similarity NPC235341
0.8851 High Similarity NPC477579
0.8851 High Similarity NPC74363
0.8837 High Similarity NPC312660
0.8837 High Similarity NPC171789
0.883 High Similarity NPC476888
0.883 High Similarity NPC93744

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC113989 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
0.9655 High Similarity NPD7748 Approved
0.9333 High Similarity NPD7902 Approved
0.9205 High Similarity NPD7515 Phase 2
0.9 High Similarity NPD7901 Clinical (unspecified phase)
0.9 High Similarity NPD7900 Approved
0.8571 High Similarity NPD8034 Phase 2
0.8571 High Similarity NPD8035 Phase 2
0.8315 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.828 Intermediate Similarity NPD6399 Phase 3
0.8256 Intermediate Similarity NPD7645 Phase 2
0.8043 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD7638 Approved
0.7826 Intermediate Similarity NPD7334 Approved
0.7826 Intermediate Similarity NPD5330 Approved
0.7826 Intermediate Similarity NPD3618 Phase 1
0.7826 Intermediate Similarity NPD6409 Approved
0.7826 Intermediate Similarity NPD7521 Approved
0.7826 Intermediate Similarity NPD7146 Approved
0.7826 Intermediate Similarity NPD6684 Approved
0.7802 Intermediate Similarity NPD4786 Approved
0.7778 Intermediate Similarity NPD7640 Approved
0.7778 Intermediate Similarity NPD7639 Approved
0.7778 Intermediate Similarity NPD3667 Approved
0.7766 Intermediate Similarity NPD5328 Approved
0.7766 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7745 Intermediate Similarity NPD6402 Approved
0.7745 Intermediate Similarity NPD5739 Approved
0.7745 Intermediate Similarity NPD7128 Approved
0.7745 Intermediate Similarity NPD6675 Approved
0.7742 Intermediate Similarity NPD3573 Approved
0.766 Intermediate Similarity NPD6903 Approved
0.766 Intermediate Similarity NPD6672 Approved
0.766 Intermediate Similarity NPD5737 Approved
0.7604 Intermediate Similarity NPD6411 Approved
0.7604 Intermediate Similarity NPD6079 Approved
0.7596 Intermediate Similarity NPD6881 Approved
0.7596 Intermediate Similarity NPD7320 Approved
0.7596 Intermediate Similarity NPD6899 Approved
0.7576 Intermediate Similarity NPD6084 Phase 2
0.7576 Intermediate Similarity NPD6083 Phase 2
0.7547 Intermediate Similarity NPD8130 Phase 1
0.7524 Intermediate Similarity NPD6372 Approved
0.7524 Intermediate Similarity NPD6373 Approved
0.7524 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD5701 Approved
0.75 Intermediate Similarity NPD5697 Approved
0.7477 Intermediate Similarity NPD8297 Approved
0.7453 Intermediate Similarity NPD7102 Approved
0.7453 Intermediate Similarity NPD6883 Approved
0.7453 Intermediate Similarity NPD7290 Approved
0.7434 Intermediate Similarity NPD8328 Phase 3
0.7429 Intermediate Similarity NPD6011 Approved
0.7419 Intermediate Similarity NPD3665 Phase 1
0.7419 Intermediate Similarity NPD3133 Approved
0.7419 Intermediate Similarity NPD3666 Approved
0.7419 Intermediate Similarity NPD3668 Phase 3
0.7396 Intermediate Similarity NPD6101 Approved
0.7396 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7383 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7383 Intermediate Similarity NPD6847 Approved
0.7383 Intermediate Similarity NPD6617 Approved
0.7383 Intermediate Similarity NPD6869 Approved
0.7383 Intermediate Similarity NPD6650 Approved
0.7383 Intermediate Similarity NPD6649 Approved
0.7374 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7374 Intermediate Similarity NPD5695 Phase 3
0.7364 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7363 Intermediate Similarity NPD7525 Registered
0.7358 Intermediate Similarity NPD6012 Approved
0.7358 Intermediate Similarity NPD6014 Approved
0.7358 Intermediate Similarity NPD6013 Approved
0.7347 Intermediate Similarity NPD4202 Approved
0.7327 Intermediate Similarity NPD5696 Approved
0.7315 Intermediate Similarity NPD6882 Approved
0.7303 Intermediate Similarity NPD6117 Approved
0.73 Intermediate Similarity NPD7732 Phase 3
0.73 Intermediate Similarity NPD7614 Phase 1
0.73 Intermediate Similarity NPD5222 Approved
0.73 Intermediate Similarity NPD4697 Phase 3
0.73 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.73 Intermediate Similarity NPD5221 Approved
0.7263 Intermediate Similarity NPD6098 Approved
0.7228 Intermediate Similarity NPD4755 Approved
0.7228 Intermediate Similarity NPD5173 Approved
0.7222 Intermediate Similarity NPD6116 Phase 1
0.7216 Intermediate Similarity NPD6080 Approved
0.7216 Intermediate Similarity NPD6904 Approved
0.7216 Intermediate Similarity NPD6673 Approved
0.7207 Intermediate Similarity NPD7115 Discovery
0.7204 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7174 Intermediate Similarity NPD4695 Discontinued
0.7143 Intermediate Similarity NPD6115 Approved
0.7143 Intermediate Similarity NPD6697 Approved
0.7143 Intermediate Similarity NPD6118 Approved
0.7143 Intermediate Similarity NPD6114 Approved
0.7117 Intermediate Similarity NPD6868 Approved
0.7115 Intermediate Similarity NPD7632 Discontinued
0.7087 Intermediate Similarity NPD5285 Approved
0.7087 Intermediate Similarity NPD5286 Approved
0.7087 Intermediate Similarity NPD4700 Approved
0.7087 Intermediate Similarity NPD4696 Approved
0.7083 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7079 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7075 Intermediate Similarity NPD6008 Approved
0.7041 Intermediate Similarity NPD4753 Phase 2
0.7021 Intermediate Similarity NPD4223 Phase 3
0.7021 Intermediate Similarity NPD4221 Approved
0.7019 Intermediate Similarity NPD5223 Approved
0.7009 Intermediate Similarity NPD6412 Phase 2
0.7 Intermediate Similarity NPD6942 Approved
0.7 Intermediate Similarity NPD5779 Approved
0.7 Intermediate Similarity NPD5778 Approved
0.7 Intermediate Similarity NPD7339 Approved
0.6991 Remote Similarity NPD6335 Approved
0.699 Remote Similarity NPD4225 Approved
0.6979 Remote Similarity NPD5329 Approved
0.6979 Remote Similarity NPD1694 Approved
0.6964 Remote Similarity NPD6274 Approved
0.6952 Remote Similarity NPD5211 Phase 2
0.6952 Remote Similarity NPD5224 Approved
0.6952 Remote Similarity NPD4633 Approved
0.6952 Remote Similarity NPD5226 Approved
0.6952 Remote Similarity NPD5225 Approved
0.6939 Remote Similarity NPD5208 Approved
0.6937 Remote Similarity NPD4632 Approved
0.6937 Remote Similarity NPD8133 Approved
0.6931 Remote Similarity NPD6001 Approved
0.693 Remote Similarity NPD7101 Approved
0.693 Remote Similarity NPD7100 Approved
0.6923 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6907 Remote Similarity NPD5279 Phase 3
0.6903 Remote Similarity NPD6317 Approved
0.69 Remote Similarity NPD5693 Phase 1
0.69 Remote Similarity NPD5281 Approved
0.69 Remote Similarity NPD5284 Approved
0.69 Remote Similarity NPD6050 Approved
0.6891 Remote Similarity NPD7736 Approved
0.6887 Remote Similarity NPD5175 Approved
0.6887 Remote Similarity NPD4754 Approved
0.6887 Remote Similarity NPD5174 Approved
0.6881 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6875 Remote Similarity NPD4197 Approved
0.6869 Remote Similarity NPD6051 Approved
0.6842 Remote Similarity NPD6313 Approved
0.6842 Remote Similarity NPD6314 Approved
0.6822 Remote Similarity NPD5141 Approved
0.6818 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6813 Remote Similarity NPD8039 Approved
0.681 Remote Similarity NPD6908 Approved
0.681 Remote Similarity NPD6909 Approved
0.68 Remote Similarity NPD5692 Phase 3
0.6789 Remote Similarity NPD6686 Approved
0.6774 Remote Similarity NPD3617 Approved
0.6771 Remote Similarity NPD4788 Approved
0.6759 Remote Similarity NPD4768 Approved
0.6759 Remote Similarity NPD4767 Approved
0.6754 Remote Similarity NPD6009 Approved
0.6735 Remote Similarity NPD4693 Phase 3
0.6735 Remote Similarity NPD4689 Approved
0.6735 Remote Similarity NPD4688 Approved
0.6735 Remote Similarity NPD4138 Approved
0.6735 Remote Similarity NPD4623 Approved
0.6735 Remote Similarity NPD4690 Approved
0.6735 Remote Similarity NPD5205 Approved
0.6735 Remote Similarity NPD4519 Discontinued
0.6733 Remote Similarity NPD5694 Approved
0.6724 Remote Similarity NPD6319 Approved
0.6723 Remote Similarity NPD7507 Approved
0.6699 Remote Similarity NPD5210 Approved
0.6699 Remote Similarity NPD4629 Approved
0.6695 Remote Similarity NPD7604 Phase 2
0.6667 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5777 Approved
0.6667 Remote Similarity NPD8293 Discontinued
0.6667 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5983 Phase 2
0.6667 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6639 Remote Similarity NPD7492 Approved
0.6636 Remote Similarity NPD5128 Approved
0.6636 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6636 Remote Similarity NPD5168 Approved
0.6636 Remote Similarity NPD4729 Approved
0.6636 Remote Similarity NPD4730 Approved
0.6634 Remote Similarity NPD5207 Approved
0.6632 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6629 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6629 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6596 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6583 Remote Similarity NPD6336 Discontinued
0.6583 Remote Similarity NPD6616 Approved
0.6581 Remote Similarity NPD8377 Approved
0.6581 Remote Similarity NPD8294 Approved
0.6581 Remote Similarity NPD6059 Approved
0.6581 Remote Similarity NPD6054 Approved
0.6569 Remote Similarity NPD7637 Suspended
0.6566 Remote Similarity NPD5280 Approved
0.6566 Remote Similarity NPD4694 Approved
0.6566 Remote Similarity NPD6422 Discontinued
0.6566 Remote Similarity NPD5690 Phase 2
0.6557 Remote Similarity NPD7319 Approved

Structure

External Identifiers

PubChem CID   6475119
ChEMBL   CHEMBL410525
ZINC  

Physicochemical Properties

Molecular Weight:  498.37
ALogP:  1.8629
MLogP:  4.54
XLogP:  9.694
# Rotatable Bonds:  12
Polar Surface Area:  63.6
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  5
# Heavy Atoms:  36

Download Data

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Biological Activities  
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