NPASS drugs

Drug Information

Drug ID:	NPD5740
Drug Name:
Molecular Formula:	C23H32O6S
Canonical SMILES:	COCc1cccc(c1)C[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCSCCCC(=O)O)O
Standard InCHI:	InChI=1S/C23H32O6S/c1-29-15-17-5-2-4-16(12-17)13-18(24)7-8-19-20(22(26)14-21(19)25)9-11-30-10-3-6-23(27)28/h2,4-5,7-8,12,18-21,24-25H,3,6,9-11,13-15H2,1H3,(H,27,28)/b8-7+/t18-,19-,20-,21-/m1/s1
Standard InCHIKey:	ORSJUPRAHPZYRL-XHTUOEPPSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5740

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	142
0.1-0.2	733
0.2-0.3	1561
0.3-0.4	4012
0.4-0.5	8839
0.5-0.6	12565
0.6-0.7	2908
0.7-0.8	129
0.8-0.85	1
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	0.8151	NPC321670
Intermediate Similarity	0.7652	NPC18785
Intermediate Similarity	0.7634	NPC133302
Intermediate Similarity	0.763	NPC472706
Intermediate Similarity	0.7571	NPC232888
Intermediate Similarity	0.7571	NPC477367
Intermediate Similarity	0.7519	NPC9274
Intermediate Similarity	0.7518	NPC52523
Intermediate Similarity	0.7518	NPC217673
Intermediate Similarity	0.75	NPC477365
Intermediate Similarity	0.75	NPC477368
Intermediate Similarity	0.7482	NPC233692
Intermediate Similarity	0.7464	NPC272946
Intermediate Similarity	0.7445	NPC472707
Intermediate Similarity	0.7445	NPC477370
Intermediate Similarity	0.7431	NPC242355
Intermediate Similarity	0.7429	NPC477364
Intermediate Similarity	0.7426	NPC477366
Intermediate Similarity	0.7424	NPC472708
Intermediate Similarity	0.7407	NPC138798
Intermediate Similarity	0.7407	NPC472704
Intermediate Similarity	0.7405	NPC45794
Intermediate Similarity	0.7376	NPC311492
Intermediate Similarity	0.7376	NPC203486
Intermediate Similarity	0.7376	NPC477359
Intermediate Similarity	0.7376	NPC28836
Intermediate Similarity	0.7372	NPC169913
Intermediate Similarity	0.7364	NPC474363
Intermediate Similarity	0.7357	NPC239358
Intermediate Similarity	0.7333	NPC472703
Intermediate Similarity	0.7333	NPC223351
Intermediate Similarity	0.731	NPC473497
Intermediate Similarity	0.7308	NPC221275
Intermediate Similarity	0.7305	NPC472248
Intermediate Similarity	0.7299	NPC477363
Intermediate Similarity	0.7299	NPC275576
Intermediate Similarity	0.7286	NPC72915
Intermediate Similarity	0.728	NPC472919
Intermediate Similarity	0.7279	NPC477362
Intermediate Similarity	0.7273	NPC202729
Intermediate Similarity	0.7266	NPC37968
Intermediate Similarity	0.7246	NPC253681
Intermediate Similarity	0.7246	NPC477357
Intermediate Similarity	0.7244	NPC469511
Intermediate Similarity	0.7239	NPC470585
Intermediate Similarity	0.7236	NPC469481
Intermediate Similarity	0.7234	NPC233860
Intermediate Similarity	0.7231	NPC153053
Intermediate Similarity	0.7231	NPC307651
Intermediate Similarity	0.7222	NPC27721
Intermediate Similarity	0.7222	NPC243893
Intermediate Similarity	0.7222	NPC262324
Intermediate Similarity	0.7218	NPC254233
Intermediate Similarity	0.7214	NPC42234
Intermediate Similarity	0.7214	NPC82712
Intermediate Similarity	0.7211	NPC45307
Intermediate Similarity	0.7209	NPC471188
Intermediate Similarity	0.7203	NPC472247
Intermediate Similarity	0.7203	NPC200154
Intermediate Similarity	0.7203	NPC471864
Intermediate Similarity	0.72	NPC19136
Intermediate Similarity	0.7197	NPC190298
Intermediate Similarity	0.7197	NPC212891
Intermediate Similarity	0.7192	NPC475413
Intermediate Similarity	0.7192	NPC474303
Intermediate Similarity	0.7172	NPC473301
Intermediate Similarity	0.7152	NPC477097
Intermediate Similarity	0.7152	NPC477099
Intermediate Similarity	0.7152	NPC477101
Intermediate Similarity	0.7143	NPC471133
Intermediate Similarity	0.7133	NPC205389
Intermediate Similarity	0.7133	NPC126516
Intermediate Similarity	0.7133	NPC329913
Intermediate Similarity	0.7133	NPC153617
Intermediate Similarity	0.7132	NPC476003
Intermediate Similarity	0.7123	NPC79921
Intermediate Similarity	0.7122	NPC5486
Intermediate Similarity	0.7121	NPC210531
Intermediate Similarity	0.7114	NPC25043
Intermediate Similarity	0.7114	NPC134131
Intermediate Similarity	0.7113	NPC477360
Intermediate Similarity	0.7111	NPC474223
Intermediate Similarity	0.7111	NPC475827
Intermediate Similarity	0.7109	NPC469636
Intermediate Similarity	0.7103	NPC86772
Intermediate Similarity	0.7099	NPC87069
Intermediate Similarity	0.7099	NPC172525
Intermediate Similarity	0.7087	NPC477251
Intermediate Similarity	0.7083	NPC79699
Intermediate Similarity	0.708	NPC469927
Intermediate Similarity	0.7077	NPC321852
Intermediate Similarity	0.7077	NPC82899
Intermediate Similarity	0.7077	NPC270699
Intermediate Similarity	0.7068	NPC242764
Intermediate Similarity	0.7068	NPC105141
Intermediate Similarity	0.7067	NPC170668
Intermediate Similarity	0.7059	NPC50872
Intermediate Similarity	0.7055	NPC325805
Intermediate Similarity	0.7055	NPC272523
Intermediate Similarity	0.7055	NPC156393
Intermediate Similarity	0.705	NPC476033
Intermediate Similarity	0.705	NPC79608
Intermediate Similarity	0.705	NPC9180
Intermediate Similarity	0.705	NPC100402
Intermediate Similarity	0.705	NPC476599
Intermediate Similarity	0.7039	NPC25484
Intermediate Similarity	0.7039	NPC232583
Intermediate Similarity	0.7031	NPC20485
Intermediate Similarity	0.7029	NPC8990
Intermediate Similarity	0.7029	NPC307139
Intermediate Similarity	0.7029	NPC471466
Intermediate Similarity	0.7023	NPC128368
Intermediate Similarity	0.7023	NPC287055
Intermediate Similarity	0.7023	NPC242957
Intermediate Similarity	0.7023	NPC306977
Intermediate Similarity	0.7023	NPC206414
Intermediate Similarity	0.7015	NPC76308
Intermediate Similarity	0.7015	NPC325295
Intermediate Similarity	0.7014	NPC48929
Intermediate Similarity	0.7013	NPC477098
Intermediate Similarity	0.7013	NPC477100
Intermediate Similarity	0.7007	NPC293831
Intermediate Similarity	0.7007	NPC369
Intermediate Similarity	0.7	NPC260818
Intermediate Similarity	0.7	NPC475002
Intermediate Similarity	0.7	NPC305912
Intermediate Similarity	0.7	NPC269598
Intermediate Similarity	0.7	NPC1082
Intermediate Similarity	0.7	NPC95126
Intermediate Similarity	0.7	NPC474944
Remote Similarity	0.6992	NPC471616
Remote Similarity	0.6992	NPC149691
Remote Similarity	0.6985	NPC133389
Remote Similarity	0.6985	NPC234337
Remote Similarity	0.6985	NPC473243
Remote Similarity	0.6985	NPC475804
Remote Similarity	0.6985	NPC183339
Remote Similarity	0.6985	NPC474222
Remote Similarity	0.6984	NPC301943
Remote Similarity	0.6984	NPC474365
Remote Similarity	0.6984	NPC160382
Remote Similarity	0.698	NPC153214
Remote Similarity	0.6978	NPC477369
Remote Similarity	0.6977	NPC83628
Remote Similarity	0.6977	NPC317305
Remote Similarity	0.6977	NPC85493
Remote Similarity	0.6977	NPC265407
Remote Similarity	0.6972	NPC471832
Remote Similarity	0.6972	NPC475508
Remote Similarity	0.6967	NPC206764
Remote Similarity	0.6966	NPC270364
Remote Similarity	0.6966	NPC475262
Remote Similarity	0.6966	NPC477896
Remote Similarity	0.6966	NPC265459
Remote Similarity	0.6966	NPC477893
Remote Similarity	0.6966	NPC290833
Remote Similarity	0.6959	NPC471862
Remote Similarity	0.6959	NPC187566
Remote Similarity	0.6957	NPC273336
Remote Similarity	0.6957	NPC474159
Remote Similarity	0.6957	NPC182333
Remote Similarity	0.6957	NPC474254
Remote Similarity	0.6954	NPC312393
Remote Similarity	0.695	NPC115797
Remote Similarity	0.695	NPC51448
Remote Similarity	0.6944	NPC470160
Remote Similarity	0.6939	NPC9905
Remote Similarity	0.6935	NPC210529
Remote Similarity	0.6935	NPC160548
Remote Similarity	0.6935	NPC317280
Remote Similarity	0.6935	NPC175852
Remote Similarity	0.6935	NPC329387
Remote Similarity	0.6929	NPC137416
Remote Similarity	0.6929	NPC477213
Remote Similarity	0.6929	NPC315794
Remote Similarity	0.6929	NPC470649
Remote Similarity	0.6929	NPC470816
Remote Similarity	0.6929	NPC478107
Remote Similarity	0.6923	NPC93084
Remote Similarity	0.6923	NPC251854
Remote Similarity	0.6923	NPC470278
Remote Similarity	0.6923	NPC154675
Remote Similarity	0.6923	NPC214067
Remote Similarity	0.6923	NPC196246
Remote Similarity	0.6918	NPC194769
Remote Similarity	0.6918	NPC285221
Remote Similarity	0.6918	NPC477358
Remote Similarity	0.6917	NPC306740
Remote Similarity	0.6917	NPC476357
Remote Similarity	0.6917	NPC274839
Remote Similarity	0.6913	NPC192658
Remote Similarity	0.6912	NPC182240
Remote Similarity	0.6908	NPC132652
Remote Similarity	0.6906	NPC77691
Remote Similarity	0.6906	NPC236981
Remote Similarity	0.6906	NPC140118
Remote Similarity	0.6906	NPC228739
Remote Similarity	0.6906	NPC12881
Remote Similarity	0.6901	NPC476024
Remote Similarity	0.6899	NPC249811

Drug Structure

NPD5740 OpenBabel08211708292D 33 34 0 0 1 0 0 0 0 0999 V2000 9.0388 3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0388 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5398 -4.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 -5.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -3.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 -2.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0388 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 1.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 2 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 -1.1074 -5.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 2.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4164 -4.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7766 -5.9269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 -2.9543 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 2.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 2.4680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7547 -5.7189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 16 1 0 0 0 0 5 17 2 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 9 11 1 0 0 0 0 10 30 1 0 0 0 0 11 30 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 18 7 1 1 0 0 0 18 24 1 0 0 0 0 19 8 1 6 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 9 1 1 0 0 0 20 22 1 0 0 0 0 21 25 1 1 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013865
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9824353
ChEBI
CAS Number

Drug Properties

Molecular Weight	436.19
ALogP	-1.3784
MLogP	3.22
XLogP	2.636
HDA	6
HBD	3
Rotatable Bonds	17
TPSA	129.36
RO5 Violation	1