NPASS drugs

Drug Information

Drug ID:	NPD7215
Drug Name:	S-888711
Molecular Formula:	C29H32Cl2N2O5S
Canonical SMILES:	CCCOC(C(C)(C)C)c1cccc(c1OC)c1csc(n1)N=C(c1cc(Cl)c(c(c1)Cl)/C=C(/C(=O)O)C)O
Standard InCHI:	InChI=1S/C29H32Cl2N2O5S/c1-7-11-38-25(29(3,4)5)19-10-8-9-18(24(19)37-6)23-15-39-28(32-23)33-26(34)17-13-21(30)20(22(31)14-17)12-16(2)27(35)36/h8-10,12-15,25H,7,11H2,1-6H3,(H,35,36)(H,32,33,34)/b16-12+
Standard InCHIKey:	BBEZGQPYGPBSLA-FOWTUZBSSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7215

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	357
0.1-0.2	2049
0.2-0.3	9285
0.3-0.4	5245
0.4-0.5	12092
0.5-0.6	1760
0.6-0.7	102
0.7-0.8	0
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
Remote Similarity	0.6595	NPC238242
Remote Similarity	0.656	NPC174760
Remote Similarity	0.655	NPC249662
Remote Similarity	0.6444	NPC243834
Remote Similarity	0.6444	NPC70956
Remote Similarity	0.644	NPC169402
Remote Similarity	0.6437	NPC87413
Remote Similarity	0.6434	NPC476106
Remote Similarity	0.6414	NPC141915
Remote Similarity	0.6414	NPC280964
Remote Similarity	0.6414	NPC114335
Remote Similarity	0.6409	NPC470889
Remote Similarity	0.6407	NPC222592
Remote Similarity	0.6407	NPC168486
Remote Similarity	0.6398	NPC177056
Remote Similarity	0.6391	NPC283152
Remote Similarity	0.6364	NPC128115
Remote Similarity	0.6364	NPC150239
Remote Similarity	0.636	NPC116238
Remote Similarity	0.6335	NPC3207
Remote Similarity	0.6325	NPC320394
Remote Similarity	0.6318	NPC79293
Remote Similarity	0.6318	NPC279401
Remote Similarity	0.6311	NPC475112
Remote Similarity	0.6311	NPC291535
Remote Similarity	0.6311	NPC475085
Remote Similarity	0.6285	NPC247803
Remote Similarity	0.6279	NPC187145
Remote Similarity	0.6275	NPC4687
Remote Similarity	0.6269	NPC300114
Remote Similarity	0.626	NPC137929
Remote Similarity	0.626	NPC164374
Remote Similarity	0.625	NPC39679
Remote Similarity	0.625	NPC470931
Remote Similarity	0.624	NPC153467
Remote Similarity	0.6214	NPC72211
Remote Similarity	0.621	NPC193777
Remote Similarity	0.6197	NPC172355
Remote Similarity	0.6186	NPC62069
Remote Similarity	0.6169	NPC300156
Remote Similarity	0.616	NPC323198
Remote Similarity	0.6157	NPC184408
Remote Similarity	0.6157	NPC205934
Remote Similarity	0.6157	NPC43787
Remote Similarity	0.6151	NPC308137
Remote Similarity	0.6151	NPC310211
Remote Similarity	0.6148	NPC280799
Remote Similarity	0.6148	NPC198503
Remote Similarity	0.6148	NPC477532
Remote Similarity	0.6145	NPC249583
Remote Similarity	0.6142	NPC148183
Remote Similarity	0.6142	NPC152768
Remote Similarity	0.6137	NPC288943
Remote Similarity	0.6132	NPC70259
Remote Similarity	0.613	NPC315822
Remote Similarity	0.6113	NPC473187
Remote Similarity	0.6098	NPC11017
Remote Similarity	0.6091	NPC131017
Remote Similarity	0.6089	NPC162484
Remote Similarity	0.6089	NPC317572
Remote Similarity	0.6087	NPC48353
Remote Similarity	0.6087	NPC251036
Remote Similarity	0.6077	NPC473449
Remote Similarity	0.6077	NPC166655
Remote Similarity	0.6073	NPC267423
Remote Similarity	0.6071	NPC303951
Remote Similarity	0.6069	NPC274640
Remote Similarity	0.6061	NPC474192
Remote Similarity	0.6061	NPC475720
Remote Similarity	0.6058	NPC471593
Remote Similarity	0.6057	NPC128823
Remote Similarity	0.605	NPC190007
Remote Similarity	0.6048	NPC315411
Remote Similarity	0.6047	NPC23294
Remote Similarity	0.6042	NPC66083
Remote Similarity	0.604	NPC472111
Remote Similarity	0.604	NPC304183
Remote Similarity	0.604	NPC45190
Remote Similarity	0.6038	NPC473105
Remote Similarity	0.6035	NPC26850
Remote Similarity	0.6033	NPC469390
Remote Similarity	0.6032	NPC469589
Remote Similarity	0.6031	NPC46561
Remote Similarity	0.6031	NPC473041
Remote Similarity	0.603	NPC6786
Remote Similarity	0.6025	NPC94943
Remote Similarity	0.6022	NPC475844
Remote Similarity	0.6017	NPC188104
Remote Similarity	0.6016	NPC321428
Remote Similarity	0.6016	NPC74969
Remote Similarity	0.6015	NPC471615
Remote Similarity	0.6015	NPC179287
Remote Similarity	0.6014	NPC314056
Remote Similarity	0.6014	NPC478080
Remote Similarity	0.6008	NPC476044
Remote Similarity	0.6008	NPC473179
Remote Similarity	0.6008	NPC11464
Remote Similarity	0.6007	NPC315061
Remote Similarity	0.6	NPC75609
Remote Similarity	0.6	NPC140284
Remote Similarity	0.6	NPC194040
Remote Similarity	0.6	NPC39500
Remote Similarity	0.5992	NPC469497
Remote Similarity	0.5992	NPC106833
Remote Similarity	0.5985	NPC472099
Remote Similarity	0.5985	NPC471614
Remote Similarity	0.5984	NPC204303
Remote Similarity	0.5984	NPC295898
Remote Similarity	0.5984	NPC475190
Remote Similarity	0.598	NPC9482
Remote Similarity	0.5979	NPC478012
Remote Similarity	0.5977	NPC118228
Remote Similarity	0.5973	NPC26872
Remote Similarity	0.597	NPC477587
Remote Similarity	0.597	NPC477589
Remote Similarity	0.5969	NPC96321
Remote Similarity	0.5968	NPC209769
Remote Similarity	0.5968	NPC475350
Remote Similarity	0.5968	NPC14877
Remote Similarity	0.5968	NPC145178
Remote Similarity	0.5962	NPC477531
Remote Similarity	0.5962	NPC474688
Remote Similarity	0.5961	NPC264176
Remote Similarity	0.5961	NPC472098
Remote Similarity	0.596	NPC223427
Remote Similarity	0.596	NPC469440
Remote Similarity	0.5958	NPC42591
Remote Similarity	0.5957	NPC177404
Remote Similarity	0.5954	NPC125597
Remote Similarity	0.5954	NPC97746
Remote Similarity	0.5954	NPC21638
Remote Similarity	0.5951	NPC478013
Remote Similarity	0.595	NPC128751
Remote Similarity	0.5947	NPC252251
Remote Similarity	0.5945	NPC269367
Remote Similarity	0.5941	NPC473540
Remote Similarity	0.5941	NPC212535
Remote Similarity	0.5939	NPC41318
Remote Similarity	0.5939	NPC144452
Remote Similarity	0.5939	NPC469312
Remote Similarity	0.5938	NPC478074
Remote Similarity	0.5934	NPC204385
Remote Similarity	0.5932	NPC84347
Remote Similarity	0.5932	NPC2497
Remote Similarity	0.5932	NPC202503
Remote Similarity	0.5929	NPC210828
Remote Similarity	0.5929	NPC475910
Remote Similarity	0.5929	NPC86834
Remote Similarity	0.5929	NPC41982
Remote Similarity	0.5926	NPC477586
Remote Similarity	0.5926	NPC477590
Remote Similarity	0.5926	NPC477585
Remote Similarity	0.5926	NPC475816
Remote Similarity	0.5926	NPC477588
Remote Similarity	0.5925	NPC209174
Remote Similarity	0.5923	NPC477533
Remote Similarity	0.5922	NPC250129
Remote Similarity	0.5922	NPC9894
Remote Similarity	0.592	NPC135887
Remote Similarity	0.592	NPC199277
Remote Similarity	0.5917	NPC84478
Remote Similarity	0.5916	NPC51388
Remote Similarity	0.5914	NPC473650
Remote Similarity	0.5914	NPC160527
Remote Similarity	0.5909	NPC232872
Remote Similarity	0.5906	NPC174672
Remote Similarity	0.5906	NPC67401
Remote Similarity	0.5906	NPC201697
Remote Similarity	0.5902	NPC474701
Remote Similarity	0.5902	NPC475411
Remote Similarity	0.59	NPC473317
Remote Similarity	0.5897	NPC81939
Remote Similarity	0.5896	NPC208898
Remote Similarity	0.5893	NPC284685
Remote Similarity	0.5891	NPC330009
Remote Similarity	0.5887	NPC102008
Remote Similarity	0.5886	NPC116701
Remote Similarity	0.5885	NPC208084
Remote Similarity	0.5882	NPC39092
Remote Similarity	0.5882	NPC475165
Remote Similarity	0.5876	NPC469734
Remote Similarity	0.5876	NPC475666
Remote Similarity	0.5875	NPC471080
Remote Similarity	0.5875	NPC151781
Remote Similarity	0.5875	NPC316181
Remote Similarity	0.5875	NPC74562
Remote Similarity	0.5875	NPC469592
Remote Similarity	0.5873	NPC470930
Remote Similarity	0.5871	NPC200888
Remote Similarity	0.5869	NPC312645
Remote Similarity	0.5869	NPC314552
Remote Similarity	0.5868	NPC160381
Remote Similarity	0.5868	NPC478011
Remote Similarity	0.5868	NPC61350
Remote Similarity	0.5863	NPC329982
Remote Similarity	0.5863	NPC280714
Remote Similarity	0.5862	NPC469439
Remote Similarity	0.5861	NPC206967
Remote Similarity	0.5859	NPC242923
Remote Similarity	0.5859	NPC187501

Drug Structure

NPD7215 OpenBabel08211711362D 41 43 0 0 1 0 0 0 0 0999 V2000 4.1808 4.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6537 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 5.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 4.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 -0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4836 -1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 -1.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6646 0.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 -0.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 3.3364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9013 -1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8347 2.0565 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 4.1808 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 1.5610 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0659 -0.4751 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 -1.7796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 -2.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8292 1.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4280 2.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 2.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 3.8364 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 -2.3025 -2.9022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0158 3.7790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 16 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 37 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 11 38 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 22 2 0 0 0 0 15 23 2 0 0 0 0 15 39 1 0 0 0 0 16 27 1 0 0 0 0 17 26 1 0 0 0 0 18 23 1 0 0 0 0 18 24 2 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 24 37 1 0 0 0 0 25 29 1 0 0 0 0 25 38 1 0 0 0 0 26 33 2 3 0 0 0 26 34 1 0 0 0 0 27 35 2 0 0 0 0 27 36 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 28 39 1 0 0 0 0 34 40 1 0 0 0 0 36 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007550
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	590.14
ALogP	3.7468
MLogP	3.55
XLogP	6.967
HDA	6
HBD	2
Rotatable Bonds	21
TPSA	129.48
RO5 Violation	2