NPASS drugs

Drug Information

Drug ID:	NPD7695
Drug Name:
Molecular Formula:	C32H37N3O5S
Canonical SMILES:	O[C@H](C(=O)N1CSC([C@H]1C(=NCc1ccccc1C)O)(C)C)[C@@H](N=C(c1cccc(c1C)O)O)Cc1ccccc1
Standard InCHI:	InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1
Standard InCHIKey:	CUFQBQOBLVLKRF-RZDMPUFOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7695

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	153
0.1-0.2	958
0.2-0.3	2960
0.3-0.4	9265
0.4-0.5	6769
0.5-0.6	10045
0.6-0.7	688
0.7-0.8	52
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	0.7633	NPC233702
Intermediate Similarity	0.75	NPC16188
Intermediate Similarity	0.7308	NPC136797
Intermediate Similarity	0.7283	NPC202198
Intermediate Similarity	0.7278	NPC471680
Intermediate Similarity	0.7267	NPC473491
Intermediate Similarity	0.7247	NPC133470
Intermediate Similarity	0.7247	NPC289776
Intermediate Similarity	0.7247	NPC191863
Intermediate Similarity	0.7222	NPC328649
Intermediate Similarity	0.7213	NPC158277
Intermediate Similarity	0.7209	NPC476444
Intermediate Similarity	0.7207	NPC63931
Intermediate Similarity	0.7202	NPC476989
Intermediate Similarity	0.7198	NPC89831
Intermediate Similarity	0.7198	NPC478008
Intermediate Similarity	0.716	NPC251439
Intermediate Similarity	0.7158	NPC137627
Intermediate Similarity	0.7152	NPC244866
Intermediate Similarity	0.7127	NPC141957
Intermediate Similarity	0.7102	NPC476268
Intermediate Similarity	0.7101	NPC478007
Intermediate Similarity	0.7095	NPC241794
Intermediate Similarity	0.7086	NPC262166
Intermediate Similarity	0.7083	NPC242159
Intermediate Similarity	0.7083	NPC313694
Intermediate Similarity	0.7066	NPC79465
Intermediate Similarity	0.7066	NPC475598
Intermediate Similarity	0.7066	NPC151706
Intermediate Similarity	0.7066	NPC474811
Intermediate Similarity	0.7066	NPC474855
Intermediate Similarity	0.7066	NPC474787
Intermediate Similarity	0.7066	NPC90194
Intermediate Similarity	0.7066	NPC260045
Intermediate Similarity	0.7066	NPC9687
Intermediate Similarity	0.7066	NPC293377
Intermediate Similarity	0.7066	NPC118099
Intermediate Similarity	0.7066	NPC273907
Intermediate Similarity	0.7066	NPC76785
Intermediate Similarity	0.7066	NPC476102
Intermediate Similarity	0.7066	NPC475318
Intermediate Similarity	0.7066	NPC49577
Intermediate Similarity	0.7066	NPC473360
Intermediate Similarity	0.7033	NPC302597
Intermediate Similarity	0.7027	NPC17698
Intermediate Similarity	0.7027	NPC155506
Intermediate Similarity	0.7027	NPC26108
Intermediate Similarity	0.7027	NPC165285
Intermediate Similarity	0.7027	NPC159767
Intermediate Similarity	0.701	NPC251036
Intermediate Similarity	0.7005	NPC97526
Intermediate Similarity	0.7005	NPC119652
Remote Similarity	0.6995	NPC280022
Remote Similarity	0.6983	NPC244336
Remote Similarity	0.698	NPC478005
Remote Similarity	0.6978	NPC290755
Remote Similarity	0.6978	NPC471771
Remote Similarity	0.6978	NPC304074
Remote Similarity	0.6973	NPC475532
Remote Similarity	0.6957	NPC40234
Remote Similarity	0.6954	NPC105717
Remote Similarity	0.6947	NPC294951
Remote Similarity	0.6935	NPC279871
Remote Similarity	0.6935	NPC476227
Remote Similarity	0.6935	NPC326407
Remote Similarity	0.6935	NPC471165
Remote Similarity	0.6935	NPC317725
Remote Similarity	0.6927	NPC329731
Remote Similarity	0.6927	NPC326349
Remote Similarity	0.6927	NPC323336
Remote Similarity	0.6923	NPC223207
Remote Similarity	0.6923	NPC109580
Remote Similarity	0.6919	NPC230611
Remote Similarity	0.6907	NPC477526
Remote Similarity	0.6902	NPC315388
Remote Similarity	0.6901	NPC150712
Remote Similarity	0.6897	NPC128237
Remote Similarity	0.6897	NPC83790
Remote Similarity	0.6888	NPC184933
Remote Similarity	0.6888	NPC59827
Remote Similarity	0.6886	NPC257390
Remote Similarity	0.6885	NPC61004
Remote Similarity	0.6882	NPC306804
Remote Similarity	0.6881	NPC246303
Remote Similarity	0.6878	NPC32064
Remote Similarity	0.6878	NPC153554
Remote Similarity	0.6875	NPC276120
Remote Similarity	0.6872	NPC471448
Remote Similarity	0.6863	NPC475350
Remote Similarity	0.6863	NPC145178
Remote Similarity	0.6863	NPC14877
Remote Similarity	0.6859	NPC302235
Remote Similarity	0.6856	NPC473305
Remote Similarity	0.6856	NPC163961
Remote Similarity	0.6853	NPC329295
Remote Similarity	0.6848	NPC107938
Remote Similarity	0.6848	NPC294516
Remote Similarity	0.6845	NPC473402
Remote Similarity	0.6845	NPC164608
Remote Similarity	0.6842	NPC477637
Remote Similarity	0.6839	NPC81026
Remote Similarity	0.6839	NPC94862
Remote Similarity	0.6839	NPC4910
Remote Similarity	0.6826	NPC120251
Remote Similarity	0.6825	NPC269750
Remote Similarity	0.6825	NPC194671
Remote Similarity	0.6825	NPC475421
Remote Similarity	0.6818	NPC254798
Remote Similarity	0.6816	NPC244509
Remote Similarity	0.6816	NPC123011
Remote Similarity	0.6816	NPC256689
Remote Similarity	0.6811	NPC129486
Remote Similarity	0.6807	NPC473322
Remote Similarity	0.6806	NPC471526
Remote Similarity	0.6806	NPC469973
Remote Similarity	0.6798	NPC56685
Remote Similarity	0.6798	NPC261934
Remote Similarity	0.6798	NPC286551
Remote Similarity	0.6798	NPC5194
Remote Similarity	0.6791	NPC248670
Remote Similarity	0.6784	NPC477527
Remote Similarity	0.6782	NPC266741
Remote Similarity	0.6774	NPC475123
Remote Similarity	0.6774	NPC475204
Remote Similarity	0.6769	NPC283207
Remote Similarity	0.676	NPC68967
Remote Similarity	0.6758	NPC475544
Remote Similarity	0.6758	NPC469243
Remote Similarity	0.6755	NPC317362
Remote Similarity	0.6755	NPC318930
Remote Similarity	0.6755	NPC473354
Remote Similarity	0.6744	NPC471201
Remote Similarity	0.6743	NPC297322
Remote Similarity	0.6738	NPC328494
Remote Similarity	0.6737	NPC45037
Remote Similarity	0.6736	NPC315542
Remote Similarity	0.6736	NPC138083
Remote Similarity	0.6726	NPC255447
Remote Similarity	0.672	NPC50016
Remote Similarity	0.672	NPC196243
Remote Similarity	0.6719	NPC167763
Remote Similarity	0.6719	NPC470903
Remote Similarity	0.6719	NPC470112
Remote Similarity	0.6717	NPC471563
Remote Similarity	0.6717	NPC477638
Remote Similarity	0.6717	NPC477632
Remote Similarity	0.6707	NPC477839
Remote Similarity	0.6705	NPC125852
Remote Similarity	0.6703	NPC254700
Remote Similarity	0.6703	NPC287757
Remote Similarity	0.6703	NPC319320
Remote Similarity	0.6702	NPC273755
Remote Similarity	0.67	NPC50548
Remote Similarity	0.6686	NPC209509
Remote Similarity	0.6684	NPC471048
Remote Similarity	0.6684	NPC471050
Remote Similarity	0.6684	NPC471049
Remote Similarity	0.6667	NPC295531
Remote Similarity	0.6667	NPC468984
Remote Similarity	0.6667	NPC9373
Remote Similarity	0.6667	NPC473502
Remote Similarity	0.6667	NPC476321
Remote Similarity	0.6667	NPC39431
Remote Similarity	0.665	NPC144314
Remote Similarity	0.6649	NPC299806
Remote Similarity	0.6629	NPC132771
Remote Similarity	0.6627	NPC4974
Remote Similarity	0.6615	NPC39822
Remote Similarity	0.6607	NPC469666
Remote Similarity	0.66	NPC149962
Remote Similarity	0.6599	NPC29531
Remote Similarity	0.6599	NPC64140
Remote Similarity	0.6599	NPC240130
Remote Similarity	0.6599	NPC61332
Remote Similarity	0.6599	NPC174122
Remote Similarity	0.6596	NPC196091
Remote Similarity	0.6592	NPC324081
Remote Similarity	0.6585	NPC86966
Remote Similarity	0.6578	NPC209463
Remote Similarity	0.6568	NPC300315
Remote Similarity	0.6568	NPC325651
Remote Similarity	0.6566	NPC473407
Remote Similarity	0.6566	NPC473378
Remote Similarity	0.6559	NPC472923
Remote Similarity	0.6557	NPC207675
Remote Similarity	0.6557	NPC212699
Remote Similarity	0.6557	NPC56635
Remote Similarity	0.6552	NPC322526
Remote Similarity	0.6548	NPC124626
Remote Similarity	0.6548	NPC234069
Remote Similarity	0.6545	NPC474862
Remote Similarity	0.6543	NPC134858
Remote Similarity	0.6538	NPC473580
Remote Similarity	0.6536	NPC245974
Remote Similarity	0.6536	NPC283783
Remote Similarity	0.6532	NPC6913
Remote Similarity	0.6528	NPC166169
Remote Similarity	0.6528	NPC475564
Remote Similarity	0.6528	NPC170302
Remote Similarity	0.6528	NPC271792

Drug Structure

NPD7695 OpenBabel08211712032D 45 48 0 0 1 0 0 0 0 0999 V2000 -3.2193 -0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4135 -0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5862 -3.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8430 -3.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3782 -2.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 -3.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 -2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4272 -1.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 -2.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -1.7024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2788 1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -1.2024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5468 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 -2.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -2.8963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 2.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -0.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 0.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 -3.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -2.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 3.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 0.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 -4.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 32 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 20 2 0 0 0 0 12 22 2 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 15 24 1 0 0 0 0 16 26 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 33 1 0 0 0 0 19 35 1 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 24 29 1 0 0 0 0 25 17 1 1 0 0 0 25 27 1 0 0 0 0 25 34 1 0 0 0 0 26 36 1 0 0 0 0 27 31 1 1 0 0 0 27 37 1 0 0 0 0 28 30 1 6 0 0 0 28 32 1 0 0 0 0 28 35 1 0 0 0 0 29 34 2 3 0 0 0 29 38 1 0 0 0 0 30 33 2 3 0 0 0 30 39 1 0 0 0 0 31 35 1 0 0 0 0 31 40 2 0 0 0 0 32 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 1 0 0 0 0 38 44 1 0 0 0 0 39 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC009934
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	446837
ChEBI
CAS Number

Drug Properties

Molecular Weight	575.25
ALogP	0.1287
MLogP	3.99
XLogP	7.908
HDA	7
HBD	4
Rotatable Bonds	18
TPSA	151.25
RO5 Violation	1