NPASS drugs

Drug Information

Drug ID:	NPD7590
Drug Name:
Molecular Formula:	C31H37ClN2O8S
Canonical SMILES:	COc1cc(cc(c1OCCSc1ccc(cc1)Cl)CN=C(N(O)C)O)[C@@H]1CC[C@H](O1)c1cc(OC)c(c(c1)OC)OC
Standard InCHI:	InChI=1S/C31H37ClN2O8S/c1-34(36)31(35)33-18-21-14-19(15-26(37-2)29(21)41-12-13-43-23-8-6-22(32)7-9-23)24-10-11-25(42-24)20-16-27(38-3)30(40-5)28(17-20)39-4/h6-9,14-17,24-25,36H,10-13,18H2,1-5H3,(H,33,35)/t24-,25-/m0/s1
Standard InCHIKey:	LZVBMKDVEPGGFK-DQEYMECFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7590

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	293
0.1-0.2	1552
0.2-0.3	6283
0.3-0.4	7652
0.4-0.5	4938
0.5-0.6	8191
0.6-0.7	1979
0.7-0.8	2
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	0.7113	NPC90984
Intermediate Similarity	0.7053	NPC150670
Remote Similarity	0.6995	NPC16357
Remote Similarity	0.6995	NPC95426
Remote Similarity	0.6995	NPC302245
Remote Similarity	0.6989	NPC181615
Remote Similarity	0.6961	NPC139783
Remote Similarity	0.6961	NPC65312
Remote Similarity	0.6959	NPC179250
Remote Similarity	0.6959	NPC50380
Remote Similarity	0.6952	NPC260397
Remote Similarity	0.6927	NPC22115
Remote Similarity	0.6927	NPC275680
Remote Similarity	0.6893	NPC206900
Remote Similarity	0.6884	NPC76682
Remote Similarity	0.6884	NPC63646
Remote Similarity	0.6884	NPC317145
Remote Similarity	0.6884	NPC198498
Remote Similarity	0.6884	NPC227060
Remote Similarity	0.6884	NPC276890
Remote Similarity	0.6884	NPC10908
Remote Similarity	0.6884	NPC317439
Remote Similarity	0.6884	NPC115284
Remote Similarity	0.6866	NPC293093
Remote Similarity	0.6859	NPC275027
Remote Similarity	0.6853	NPC68328
Remote Similarity	0.685	NPC129518
Remote Similarity	0.685	NPC12424
Remote Similarity	0.685	NPC41376
Remote Similarity	0.685	NPC251580
Remote Similarity	0.6821	NPC46067
Remote Similarity	0.6814	NPC104196
Remote Similarity	0.6814	NPC49075
Remote Similarity	0.6814	NPC8836
Remote Similarity	0.6814	NPC182052
Remote Similarity	0.6814	NPC271013
Remote Similarity	0.6814	NPC222661
Remote Similarity	0.6814	NPC328155
Remote Similarity	0.6814	NPC54654
Remote Similarity	0.6814	NPC90998
Remote Similarity	0.6814	NPC7715
Remote Similarity	0.6814	NPC290005
Remote Similarity	0.6814	NPC311973
Remote Similarity	0.6814	NPC42663
Remote Similarity	0.6814	NPC290582
Remote Similarity	0.6814	NPC258657
Remote Similarity	0.6814	NPC251735
Remote Similarity	0.6814	NPC30779
Remote Similarity	0.6814	NPC223690
Remote Similarity	0.6814	NPC285931
Remote Similarity	0.6814	NPC239824
Remote Similarity	0.6814	NPC229373
Remote Similarity	0.6814	NPC185639
Remote Similarity	0.6814	NPC217748
Remote Similarity	0.6814	NPC73492
Remote Similarity	0.6814	NPC299990
Remote Similarity	0.6814	NPC181796
Remote Similarity	0.6814	NPC15414
Remote Similarity	0.6814	NPC279228
Remote Similarity	0.6804	NPC129603
Remote Similarity	0.6796	NPC212237
Remote Similarity	0.6796	NPC116465
Remote Similarity	0.6794	NPC256124
Remote Similarity	0.6793	NPC477938
Remote Similarity	0.6784	NPC204908
Remote Similarity	0.6784	NPC83198
Remote Similarity	0.678	NPC274716
Remote Similarity	0.678	NPC254441
Remote Similarity	0.678	NPC302275
Remote Similarity	0.678	NPC167116
Remote Similarity	0.6772	NPC317053
Remote Similarity	0.6772	NPC324492
Remote Similarity	0.6771	NPC114124
Remote Similarity	0.6769	NPC329837
Remote Similarity	0.6769	NPC186595
Remote Similarity	0.6766	NPC232386
Remote Similarity	0.6766	NPC152680
Remote Similarity	0.6766	NPC190783
Remote Similarity	0.6765	NPC286119
Remote Similarity	0.6765	NPC195538
Remote Similarity	0.6748	NPC249996
Remote Similarity	0.6746	NPC24260
Remote Similarity	0.6739	NPC78047
Remote Similarity	0.6737	NPC470935
Remote Similarity	0.6737	NPC471032
Remote Similarity	0.6737	NPC320671
Remote Similarity	0.6737	NPC320970
Remote Similarity	0.6737	NPC327412
Remote Similarity	0.6737	NPC328567
Remote Similarity	0.6732	NPC476202
Remote Similarity	0.673	NPC234318
Remote Similarity	0.672	NPC473934
Remote Similarity	0.6719	NPC127402
Remote Similarity	0.6719	NPC474560
Remote Similarity	0.6716	NPC231371
Remote Similarity	0.6716	NPC243454
Remote Similarity	0.6716	NPC475479
Remote Similarity	0.6715	NPC14507
Remote Similarity	0.6715	NPC47077
Remote Similarity	0.6714	NPC478092
Remote Similarity	0.6714	NPC473589
Remote Similarity	0.6714	NPC478091
Remote Similarity	0.6714	NPC30182
Remote Similarity	0.6702	NPC270751
Remote Similarity	0.6701	NPC470769
Remote Similarity	0.6699	NPC318805
Remote Similarity	0.6699	NPC41122
Remote Similarity	0.6684	NPC87725
Remote Similarity	0.6684	NPC263261
Remote Similarity	0.6684	NPC277857
Remote Similarity	0.6684	NPC115144
Remote Similarity	0.6683	NPC228040
Remote Similarity	0.6683	NPC239584
Remote Similarity	0.6683	NPC474051
Remote Similarity	0.6667	NPC280092
Remote Similarity	0.6667	NPC478093
Remote Similarity	0.6667	NPC471415
Remote Similarity	0.6667	NPC93323
Remote Similarity	0.6667	NPC470097
Remote Similarity	0.6667	NPC114119
Remote Similarity	0.6667	NPC263064
Remote Similarity	0.6667	NPC31707
Remote Similarity	0.6667	NPC45257
Remote Similarity	0.6667	NPC12641
Remote Similarity	0.6667	NPC63879
Remote Similarity	0.6651	NPC281581
Remote Similarity	0.6651	NPC274661
Remote Similarity	0.6651	NPC82457
Remote Similarity	0.6651	NPC175890
Remote Similarity	0.6651	NPC11296
Remote Similarity	0.6651	NPC48490
Remote Similarity	0.6649	NPC475557
Remote Similarity	0.6635	NPC85381
Remote Similarity	0.6633	NPC40389
Remote Similarity	0.6633	NPC315707
Remote Similarity	0.6633	NPC65490
Remote Similarity	0.6633	NPC78359
Remote Similarity	0.6633	NPC148014
Remote Similarity	0.6632	NPC469557
Remote Similarity	0.6632	NPC477612
Remote Similarity	0.6631	NPC309124
Remote Similarity	0.6631	NPC291101
Remote Similarity	0.6631	NPC184797
Remote Similarity	0.6631	NPC27495
Remote Similarity	0.6631	NPC266197
Remote Similarity	0.6631	NPC22317
Remote Similarity	0.663	NPC474478
Remote Similarity	0.6619	NPC60295
Remote Similarity	0.6619	NPC475597
Remote Similarity	0.6619	NPC473716
Remote Similarity	0.6619	NPC191132
Remote Similarity	0.6616	NPC60186
Remote Similarity	0.6615	NPC20757
Remote Similarity	0.6615	NPC227516
Remote Similarity	0.6615	NPC107602
Remote Similarity	0.6614	NPC47633
Remote Similarity	0.6614	NPC85264
Remote Similarity	0.6614	NPC102044
Remote Similarity	0.6612	NPC230219
Remote Similarity	0.66	NPC264850
Remote Similarity	0.66	NPC13916
Remote Similarity	0.6598	NPC329343
Remote Similarity	0.6598	NPC321972
Remote Similarity	0.6598	NPC324517
Remote Similarity	0.6595	NPC470356
Remote Similarity	0.6595	NPC473413
Remote Similarity	0.6595	NPC121812
Remote Similarity	0.6595	NPC112246
Remote Similarity	0.6595	NPC474206
Remote Similarity	0.6595	NPC112939
Remote Similarity	0.6595	NPC61946
Remote Similarity	0.6595	NPC94750
Remote Similarity	0.6582	NPC157333
Remote Similarity	0.658	NPC211561
Remote Similarity	0.6579	NPC50250
Remote Similarity	0.6578	NPC232164
Remote Similarity	0.6578	NPC260741
Remote Similarity	0.6578	NPC236306
Remote Similarity	0.6578	NPC473739
Remote Similarity	0.6578	NPC22517
Remote Similarity	0.6578	NPC70682
Remote Similarity	0.6576	NPC26394
Remote Similarity	0.6567	NPC150879
Remote Similarity	0.6566	NPC470827
Remote Similarity	0.6566	NPC125495
Remote Similarity	0.6564	NPC302610
Remote Similarity	0.6562	NPC16269
Remote Similarity	0.6562	NPC21776
Remote Similarity	0.6561	NPC107161
Remote Similarity	0.6559	NPC230734
Remote Similarity	0.6559	NPC470802
Remote Similarity	0.6559	NPC306441
Remote Similarity	0.6559	NPC227503
Remote Similarity	0.6559	NPC16435
Remote Similarity	0.6559	NPC474639
Remote Similarity	0.6558	NPC475654
Remote Similarity	0.6557	NPC474238
Remote Similarity	0.6557	NPC469625
Remote Similarity	0.6557	NPC469613
Remote Similarity	0.6557	NPC30043

Drug Structure

NPD7590 OpenBabel08211712022D 45 48 0 0 1 0 0 0 0 0999 V2000 -8.8964 1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1643 -3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 -1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2265 -2.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3605 -3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3605 -1.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4944 -3.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4617 0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8964 -1.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7624 -2.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2983 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4323 -1.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0303 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4323 -0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1643 -0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2265 -3.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4944 -2.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5662 -0.0228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9836 0.3136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2983 -2.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1643 -1.5228 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 -9.7624 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0925 -3.5228 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.8964 -0.5228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7624 0.9772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6284 -0.5228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6284 1.4772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2983 -3.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 -1.7226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 1.7226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0303 -2.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 -0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6284 -1.5228 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.4944 -0.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4944 0.9772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 6 8 1 0 0 0 0 6 22 2 0 0 0 0 7 9 2 0 0 0 0 7 22 1 0 0 0 0 8 23 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 43 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 15 26 2 0 0 0 0 16 20 2 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 28 2 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 21 29 2 0 0 0 0 22 32 1 0 0 0 0 23 43 1 0 0 0 0 24 19 1 6 0 0 0 24 42 1 0 0 0 0 25 20 1 1 0 0 0 25 42 1 0 0 0 0 26 29 1 0 0 0 0 26 37 1 0 0 0 0 27 30 2 0 0 0 0 27 38 1 0 0 0 0 28 30 1 0 0 0 0 28 39 1 0 0 0 0 29 41 1 0 0 0 0 30 40 1 0 0 0 0 31 33 2 3 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 34 36 1 0 0 0 0 35 44 1 0 0 0 0 36 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005756
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918268
ChEBI
CAS Number

Drug Properties

Molecular Weight	632.20
ALogP	-0.4792
MLogP	3.55
XLogP	4.496
HDA	3
HBD	2
Rotatable Bonds	22
TPSA	136.74
RO5 Violation	1