NPASS drugs

Drug Information

Drug ID:	NPD7305
Drug Name:	BC-7013
Molecular Formula:	C29H40O5S
Canonical SMILES:	C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(c2)CO)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
Standard InCHI:	InChI=1S/C29H40O5S/c1-6-27(4)15-23(34-24(32)17-35-21-9-7-8-20(14-21)16-30)28(5)18(2)10-12-29(19(3)26(27)33)13-11-22(31)25(28)29/h6-9,14,18-19,23,25-26,30,33H,1,10-13,15-17H2,2-5H3/t18-,19+,23-,25+,26+,27-,28+,29+/m1/s1
Standard InCHIKey:	KELRBTWVTDHIHS-KGTFJIFRSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7305

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	169
0.1-0.2	819
0.2-0.3	1645
0.3-0.4	4032
0.4-0.5	9053
0.5-0.6	13331
0.6-0.7	1769
0.7-0.8	72
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7535	NPC115797
Intermediate Similarity	0.7535	NPC51448
Intermediate Similarity	0.7481	NPC9274
Intermediate Similarity	0.7466	NPC126516
Intermediate Similarity	0.7466	NPC329913
Intermediate Similarity	0.7426	NPC105141
Intermediate Similarity	0.7426	NPC242764
Intermediate Similarity	0.7376	NPC12881
Intermediate Similarity	0.7376	NPC140118
Intermediate Similarity	0.7357	NPC369
Intermediate Similarity	0.7357	NPC293831
Intermediate Similarity	0.7347	NPC203486
Intermediate Similarity	0.7343	NPC169913
Intermediate Similarity	0.7338	NPC234337
Intermediate Similarity	0.7338	NPC133389
Intermediate Similarity	0.7338	NPC183339
Intermediate Similarity	0.7333	NPC79921
Intermediate Similarity	0.7313	NPC471188
Intermediate Similarity	0.731	NPC472388
Intermediate Similarity	0.7305	NPC273336
Intermediate Similarity	0.7305	NPC182333
Intermediate Similarity	0.7299	NPC212891
Intermediate Similarity	0.7273	NPC275576
Intermediate Similarity	0.7254	NPC77691
Intermediate Similarity	0.7246	NPC45794
Intermediate Similarity	0.7241	NPC225103
Intermediate Similarity	0.7222	NPC253681
Intermediate Similarity	0.7222	NPC477365
Intermediate Similarity	0.72	NPC243893
Intermediate Similarity	0.72	NPC262324
Intermediate Similarity	0.7194	NPC254233
Intermediate Similarity	0.7192	NPC473443
Intermediate Similarity	0.7181	NPC471864
Intermediate Similarity	0.7181	NPC477896
Intermediate Similarity	0.7181	NPC232888
Intermediate Similarity	0.7181	NPC477893
Intermediate Similarity	0.7181	NPC477367
Intermediate Similarity	0.7172	NPC477370
Intermediate Similarity	0.7171	NPC471862
Intermediate Similarity	0.7153	NPC470816
Intermediate Similarity	0.7153	NPC477366
Intermediate Similarity	0.7153	NPC100402
Intermediate Similarity	0.7153	NPC9180
Intermediate Similarity	0.7143	NPC472708
Intermediate Similarity	0.7133	NPC85511
Intermediate Similarity	0.7133	NPC472372
Intermediate Similarity	0.7133	NPC472374
Intermediate Similarity	0.7114	NPC48929
Intermediate Similarity	0.7114	NPC477368
Intermediate Similarity	0.7111	NPC95126
Intermediate Similarity	0.7111	NPC475002
Intermediate Similarity	0.7105	NPC473440
Intermediate Similarity	0.7103	NPC5486
Intermediate Similarity	0.7103	NPC269598
Intermediate Similarity	0.7103	NPC473423
Intermediate Similarity	0.7095	NPC80599
Intermediate Similarity	0.7092	NPC470585
Intermediate Similarity	0.7078	NPC95449
Intermediate Similarity	0.7075	NPC272946
Intermediate Similarity	0.7068	NPC244933
Intermediate Similarity	0.7068	NPC85560
Intermediate Similarity	0.7047	NPC477364
Intermediate Similarity	0.7034	NPC477363
Intermediate Similarity	0.7029	NPC221275
Intermediate Similarity	0.7027	NPC72915
Intermediate Similarity	0.7021	NPC202015
Intermediate Similarity	0.7014	NPC469742
Intermediate Similarity	0.7014	NPC477362
Intermediate Similarity	0.7014	NPC307139
Intermediate Similarity	0.7013	NPC471856
Intermediate Similarity	0.7007	NPC37968
Intermediate Similarity	0.7	NPC477359
Remote Similarity	0.6993	NPC269923
Remote Similarity	0.6993	NPC167323
Remote Similarity	0.6992	NPC321670
Remote Similarity	0.6986	NPC477357
Remote Similarity	0.6981	NPC197037
Remote Similarity	0.698	NPC209851
Remote Similarity	0.698	NPC472394
Remote Similarity	0.698	NPC471880
Remote Similarity	0.6968	NPC477894
Remote Similarity	0.6959	NPC82712
Remote Similarity	0.6957	NPC21410
Remote Similarity	0.6957	NPC473670
Remote Similarity	0.6954	NPC194970
Remote Similarity	0.6948	NPC242355
Remote Similarity	0.6944	NPC108286
Remote Similarity	0.694	NPC94751
Remote Similarity	0.694	NPC142326
Remote Similarity	0.6939	NPC30491
Remote Similarity	0.6939	NPC268607
Remote Similarity	0.6939	NPC262936
Remote Similarity	0.6933	NPC472656
Remote Similarity	0.6928	NPC477592
Remote Similarity	0.6923	NPC472981
Remote Similarity	0.6918	NPC125033
Remote Similarity	0.6918	NPC137416
Remote Similarity	0.6918	NPC478107
Remote Similarity	0.6918	NPC470649
Remote Similarity	0.6918	NPC91730
Remote Similarity	0.6913	NPC470278
Remote Similarity	0.6903	NPC3218
Remote Similarity	0.6903	NPC140021
Remote Similarity	0.6903	NPC475135
Remote Similarity	0.6897	NPC328107
Remote Similarity	0.6897	NPC138798
Remote Similarity	0.6897	NPC472704
Remote Similarity	0.6894	NPC11588
Remote Similarity	0.6894	NPC134685
Remote Similarity	0.6894	NPC229545
Remote Similarity	0.6894	NPC248265
Remote Similarity	0.6889	NPC21929
Remote Similarity	0.6887	NPC310662
Remote Similarity	0.6887	NPC471911
Remote Similarity	0.6887	NPC4242
Remote Similarity	0.6884	NPC287055
Remote Similarity	0.6884	NPC306977
Remote Similarity	0.6884	NPC206414
Remote Similarity	0.6884	NPC242957
Remote Similarity	0.6884	NPC469547
Remote Similarity	0.6883	NPC248287
Remote Similarity	0.6883	NPC234548
Remote Similarity	0.6879	NPC325295
Remote Similarity	0.6879	NPC301946
Remote Similarity	0.6879	NPC152812
Remote Similarity	0.6879	NPC277053
Remote Similarity	0.6879	NPC76308
Remote Similarity	0.6871	NPC473220
Remote Similarity	0.6871	NPC472706
Remote Similarity	0.6871	NPC470753
Remote Similarity	0.6867	NPC233692
Remote Similarity	0.6866	NPC471186
Remote Similarity	0.6857	NPC210531
Remote Similarity	0.6855	NPC472936
Remote Similarity	0.6855	NPC472937
Remote Similarity	0.6855	NPC472938
Remote Similarity	0.6853	NPC473243
Remote Similarity	0.6852	NPC155329
Remote Similarity	0.6852	NPC469456
Remote Similarity	0.6852	NPC259144
Remote Similarity	0.6852	NPC114357
Remote Similarity	0.6849	NPC295664
Remote Similarity	0.6846	NPC475138
Remote Similarity	0.6846	NPC42234
Remote Similarity	0.6846	NPC262819
Remote Similarity	0.6846	NPC471832
Remote Similarity	0.6846	NPC49272
Remote Similarity	0.6842	NPC472247
Remote Similarity	0.6842	NPC23894
Remote Similarity	0.6838	NPC469511
Remote Similarity	0.6828	NPC472703
Remote Similarity	0.6824	NPC195224
Remote Similarity	0.6821	NPC159811
Remote Similarity	0.6821	NPC15850
Remote Similarity	0.6818	NPC264728
Remote Similarity	0.6818	NPC473301
Remote Similarity	0.6818	NPC469481
Remote Similarity	0.6818	NPC9905
Remote Similarity	0.6815	NPC471912
Remote Similarity	0.6815	NPC80895
Remote Similarity	0.6815	NPC38696
Remote Similarity	0.6809	NPC470820
Remote Similarity	0.6806	NPC164852
Remote Similarity	0.6806	NPC50872
Remote Similarity	0.6803	NPC470765
Remote Similarity	0.6803	NPC79608
Remote Similarity	0.6803	NPC470818
Remote Similarity	0.6803	NPC476599
Remote Similarity	0.6797	NPC477358
Remote Similarity	0.6797	NPC279463
Remote Similarity	0.6797	NPC472804
Remote Similarity	0.6797	NPC477596
Remote Similarity	0.6795	NPC192658
Remote Similarity	0.6795	NPC183540
Remote Similarity	0.6795	NPC63737
Remote Similarity	0.6795	NPC34012
Remote Similarity	0.6795	NPC182869
Remote Similarity	0.6792	NPC132652
Remote Similarity	0.6792	NPC217918
Remote Similarity	0.6792	NPC205389
Remote Similarity	0.679	NPC219419
Remote Similarity	0.679	NPC261659
Remote Similarity	0.6783	NPC473974
Remote Similarity	0.6783	NPC79933
Remote Similarity	0.6783	NPC258366
Remote Similarity	0.6783	NPC31296
Remote Similarity	0.6783	NPC204784
Remote Similarity	0.6781	NPC472373
Remote Similarity	0.6781	NPC8990
Remote Similarity	0.6776	NPC475627
Remote Similarity	0.6776	NPC18982
Remote Similarity	0.6776	NPC475457
Remote Similarity	0.6776	NPC311492
Remote Similarity	0.6776	NPC475346
Remote Similarity	0.6776	NPC28836
Remote Similarity	0.6774	NPC100913
Remote Similarity	0.6774	NPC477593
Remote Similarity	0.6774	NPC275592
Remote Similarity	0.6774	NPC90614
Remote Similarity	0.6774	NPC475400

Drug Structure

NPD7305 OpenBabel08211711362D 37 40 0 0 1 0 0 0 0 0999 V2000 1.1133 1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 -1.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 0.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4316 -2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1736 0.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 -1.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 -2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4194 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9026 -1.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 -2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 -0.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4194 -4.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8213 -1.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 -0.9397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2856 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4194 -3.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 -1.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0736 -2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 -1.2660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9553 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 -1.5321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6428 0.2340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3008 -1.7057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6276 -0.5924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5534 -4.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0387 -3.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9553 -0.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 1.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0893 -1.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6873 -1.2660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 -5.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 1.7340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 20 1 0 0 0 0 9 21 2 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 13 29 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 23 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 24 1 0 0 0 0 17 35 1 0 0 0 0 18 28 1 1 0 0 0 19 26 1 0 0 0 0 19 29 1 1 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 31 2 0 0 0 0 23 28 1 1 0 0 0 23 34 1 0 0 0 0 24 32 2 0 0 0 0 24 34 1 0 0 0 0 25 28 1 6 0 0 0 25 29 1 0 0 0 0 26 27 1 6 0 0 0 26 33 1 0 0 0 0 27 4 1 1 0 0 0 28 5 1 6 0 0 0 29 12 1 6 0 0 0 30 36 1 0 0 0 0 33 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002429
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	500.26
ALogP	0.5059
MLogP	3.99
XLogP	5.082
HDA	5
HBD	2
Rotatable Bonds	13
TPSA	109.13
RO5 Violation	1