NPASS drugs

Drug Information

Drug ID:	NPD6590
Drug Name:	BAY-Y-1015
Molecular Formula:	C26H30N2O4S
Canonical SMILES:	OC(=NS(=O)(=O)C)[C@@H](c1ccc(cc1)OCc1ccc2c(n1)cccc2)C1CCCCCC1
Standard InCHI:	InChI=1S/C26H30N2O4S/c1-33(30,31)28-26(29)25(20-9-4-2-3-5-10-20)21-13-16-23(17-14-21)32-18-22-15-12-19-8-6-7-11-24(19)27-22/h6-8,11-17,20,25H,2-5,9-10,18H2,1H3,(H,28,29)/t25-/m1/s1
Standard InCHIKey:	YAWBFCPZMALJCE-RUZDIDTESA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6590

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	300
0.1-0.2	1547
0.2-0.3	9389
0.3-0.4	3334
0.4-0.5	10739
0.5-0.6	4379
0.6-0.7	1029
0.7-0.8	168
0.8-0.85	5
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	0.8222	NPC312872
Intermediate Similarity	0.8218	NPC26850
Intermediate Similarity	0.8132	NPC283152
Intermediate Similarity	0.8046	NPC26872
Intermediate Similarity	0.8034	NPC118511
Intermediate Similarity	0.788	NPC288943
Intermediate Similarity	0.7831	NPC204385
Intermediate Similarity	0.7819	NPC62069
Intermediate Similarity	0.7807	NPC206201
Intermediate Similarity	0.7789	NPC66083
Intermediate Similarity	0.7778	NPC42591
Intermediate Similarity	0.7778	NPC177404
Intermediate Similarity	0.7711	NPC470931
Intermediate Similarity	0.7688	NPC223427
Intermediate Similarity	0.768	NPC79293
Intermediate Similarity	0.768	NPC279401
Intermediate Similarity	0.7677	NPC470586
Intermediate Similarity	0.765	NPC165349
Intermediate Similarity	0.765	NPC274291
Intermediate Similarity	0.765	NPC329708
Intermediate Similarity	0.765	NPC264166
Intermediate Similarity	0.765	NPC118832
Intermediate Similarity	0.765	NPC47059
Intermediate Similarity	0.7638	NPC475085
Intermediate Similarity	0.7638	NPC475112
Intermediate Similarity	0.7638	NPC291535
Intermediate Similarity	0.7624	NPC475910
Intermediate Similarity	0.7614	NPC72211
Intermediate Similarity	0.7612	NPC476106
Intermediate Similarity	0.7586	NPC469589
Intermediate Similarity	0.7576	NPC128823
Intermediate Similarity	0.7566	NPC168486
Intermediate Similarity	0.7566	NPC222592
Intermediate Similarity	0.7565	NPC110741
Intermediate Similarity	0.7563	NPC243834
Intermediate Similarity	0.7563	NPC70956
Intermediate Similarity	0.7562	NPC164374
Intermediate Similarity	0.7562	NPC137929
Intermediate Similarity	0.7539	NPC320394
Intermediate Similarity	0.7538	NPC280964
Intermediate Similarity	0.7538	NPC329747
Intermediate Similarity	0.7538	NPC141915
Intermediate Similarity	0.7538	NPC114335
Intermediate Similarity	0.7538	NPC11017
Intermediate Similarity	0.7526	NPC118776
Intermediate Similarity	0.7525	NPC472111
Intermediate Similarity	0.7514	NPC44161
Intermediate Similarity	0.7513	NPC472168
Intermediate Similarity	0.7513	NPC70259
Intermediate Similarity	0.7512	NPC475774
Intermediate Similarity	0.7487	NPC469390
Intermediate Similarity	0.7475	NPC470930
Intermediate Similarity	0.7474	NPC478032
Intermediate Similarity	0.7474	NPC242928
Intermediate Similarity	0.7463	NPC219664
Intermediate Similarity	0.7463	NPC66815
Intermediate Similarity	0.7462	NPC43787
Intermediate Similarity	0.7462	NPC205934
Intermediate Similarity	0.746	NPC211997
Intermediate Similarity	0.7449	NPC195268
Intermediate Similarity	0.7449	NPC133140
Intermediate Similarity	0.744	NPC469592
Intermediate Similarity	0.744	NPC471080
Intermediate Similarity	0.7438	NPC304183
Intermediate Similarity	0.7435	NPC474798
Intermediate Similarity	0.7426	NPC469440
Intermediate Similarity	0.7426	NPC162484
Intermediate Similarity	0.7415	NPC209769
Intermediate Similarity	0.7413	NPC267423
Intermediate Similarity	0.7413	NPC476044
Intermediate Similarity	0.7411	NPC475190
Intermediate Similarity	0.7407	NPC473432
Intermediate Similarity	0.7407	NPC134586
Intermediate Similarity	0.7391	NPC203168
Intermediate Similarity	0.7387	NPC267928
Intermediate Similarity	0.7381	NPC469594
Intermediate Similarity	0.7379	NPC199667
Intermediate Similarity	0.7371	NPC61350
Intermediate Similarity	0.7358	NPC84478
Intermediate Similarity	0.7346	NPC473179
Intermediate Similarity	0.733	NPC473181
Intermediate Similarity	0.7313	NPC18487
Intermediate Similarity	0.7313	NPC476582
Intermediate Similarity	0.7313	NPC476578
Intermediate Similarity	0.7313	NPC4071
Intermediate Similarity	0.7308	NPC48353
Intermediate Similarity	0.7304	NPC285558
Intermediate Similarity	0.7287	NPC477888
Intermediate Similarity	0.7282	NPC314573
Intermediate Similarity	0.7277	NPC329793
Intermediate Similarity	0.7277	NPC477532
Intermediate Similarity	0.7235	NPC476997
Intermediate Similarity	0.7233	NPC193777
Intermediate Similarity	0.7232	NPC60553
Intermediate Similarity	0.723	NPC132642
Intermediate Similarity	0.7225	NPC112206
Intermediate Similarity	0.7225	NPC264176
Intermediate Similarity	0.7225	NPC202605
Intermediate Similarity	0.7222	NPC200888
Intermediate Similarity	0.722	NPC16452
Intermediate Similarity	0.722	NPC476581
Intermediate Similarity	0.722	NPC36229
Intermediate Similarity	0.7216	NPC176127
Intermediate Similarity	0.7212	NPC290689
Intermediate Similarity	0.7206	NPC199277
Intermediate Similarity	0.7206	NPC135887
Intermediate Similarity	0.7202	NPC476996
Intermediate Similarity	0.7202	NPC476998
Intermediate Similarity	0.72	NPC131017
Intermediate Similarity	0.7192	NPC19872
Intermediate Similarity	0.7192	NPC234197
Intermediate Similarity	0.719	NPC478074
Intermediate Similarity	0.719	NPC266931
Intermediate Similarity	0.7184	NPC474145
Intermediate Similarity	0.7184	NPC475841
Intermediate Similarity	0.7176	NPC473449
Intermediate Similarity	0.7171	NPC476138
Intermediate Similarity	0.7171	NPC245816
Intermediate Similarity	0.7164	NPC473053
Intermediate Similarity	0.7163	NPC280272
Intermediate Similarity	0.7163	NPC201697
Intermediate Similarity	0.7156	NPC476994
Intermediate Similarity	0.715	NPC307963
Intermediate Similarity	0.715	NPC230403
Intermediate Similarity	0.7143	NPC473180
Intermediate Similarity	0.7143	NPC94157
Intermediate Similarity	0.7136	NPC473822
Intermediate Similarity	0.7136	NPC470500
Intermediate Similarity	0.7129	NPC471304
Intermediate Similarity	0.7115	NPC287208
Intermediate Similarity	0.711	NPC473185
Intermediate Similarity	0.7109	NPC476287
Intermediate Similarity	0.7107	NPC194040
Intermediate Similarity	0.7103	NPC213530
Intermediate Similarity	0.7103	NPC193267
Intermediate Similarity	0.7079	NPC251090
Intermediate Similarity	0.7078	NPC252251
Intermediate Similarity	0.7074	NPC159319
Intermediate Similarity	0.7073	NPC31930
Intermediate Similarity	0.7073	NPC232727
Intermediate Similarity	0.707	NPC477533
Intermediate Similarity	0.7068	NPC158129
Intermediate Similarity	0.7067	NPC313189
Intermediate Similarity	0.7062	NPC26679
Intermediate Similarity	0.7062	NPC472098
Intermediate Similarity	0.7059	NPC287437
Intermediate Similarity	0.7056	NPC94943
Intermediate Similarity	0.7056	NPC473041
Intermediate Similarity	0.7053	NPC1527
Intermediate Similarity	0.7048	NPC123976
Intermediate Similarity	0.7048	NPC11464
Intermediate Similarity	0.7048	NPC167860
Intermediate Similarity	0.7047	NPC194724
Intermediate Similarity	0.7047	NPC56618
Intermediate Similarity	0.7047	NPC150048
Intermediate Similarity	0.7047	NPC203754
Intermediate Similarity	0.7042	NPC288349
Intermediate Similarity	0.7039	NPC295898
Intermediate Similarity	0.7024	NPC477019
Intermediate Similarity	0.7021	NPC315214
Intermediate Similarity	0.7021	NPC47298
Intermediate Similarity	0.7016	NPC126481
Intermediate Similarity	0.7016	NPC473764
Intermediate Similarity	0.7016	NPC314940
Intermediate Similarity	0.7014	NPC475253
Intermediate Similarity	0.7014	NPC477531
Intermediate Similarity	0.7011	NPC153769
Intermediate Similarity	0.7005	NPC190007
Intermediate Similarity	0.7	NPC470403
Intermediate Similarity	0.7	NPC470404
Intermediate Similarity	0.7	NPC76748
Intermediate Similarity	0.7	NPC470394
Intermediate Similarity	0.7	NPC174758
Remote Similarity	0.6991	NPC225279
Remote Similarity	0.6991	NPC475844
Remote Similarity	0.699	NPC144114
Remote Similarity	0.699	NPC219963
Remote Similarity	0.6986	NPC474595
Remote Similarity	0.6984	NPC32028
Remote Similarity	0.6981	NPC202768
Remote Similarity	0.6981	NPC53069
Remote Similarity	0.6981	NPC296482
Remote Similarity	0.698	NPC289786
Remote Similarity	0.6977	NPC303658
Remote Similarity	0.6974	NPC72980
Remote Similarity	0.6968	NPC209174
Remote Similarity	0.6967	NPC470020
Remote Similarity	0.6965	NPC92111
Remote Similarity	0.6963	NPC8022
Remote Similarity	0.6963	NPC470799
Remote Similarity	0.6959	NPC198503
Remote Similarity	0.6954	NPC212535
Remote Similarity	0.6951	NPC180504
Remote Similarity	0.6951	NPC473105
Remote Similarity	0.6951	NPC473182
Remote Similarity	0.695	NPC296527
Remote Similarity	0.6944	NPC148409
Remote Similarity	0.6942	NPC249040
Remote Similarity	0.6942	NPC176538
Remote Similarity	0.6938	NPC323345

Drug Structure

NPD6590 OpenBabel08211710072D 34 37 0 0 1 0 0 0 0 0999 V2000 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 3.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6472 4.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7818 2.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 4.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 2.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0747 3.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 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 1.7321 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 19 2 0 0 0 0 9 20 1 0 0 0 0 10 20 1 0 0 0 0 11 24 2 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 21 2 0 0 0 0 14 17 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 25 1 0 0 0 0 22 27 2 0 0 0 0 23 32 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 6 0 0 0 26 28 2 3 0 0 0 26 29 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 30 33 2 0 0 0 0 31 33 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003809
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	466.19
ALogP	-2.2848
MLogP	3.55
XLogP	7.747
HDA	5
HBD	1
Rotatable Bonds	9
TPSA	97.23
RO5 Violation	1