NPASS drugs

Drug Information

Drug ID:	NPD8052
Drug Name:
Molecular Formula:	C37H40N2O4S.Na
Canonical SMILES:	COc1ccc(cn1)c1ccc(cc1)CC1C(=C(c2c1ccc(c2)OCc1ccccn1)SC(C)(C)C)CC(C(=O)[O-])(C)C.[Na+]
Standard InCHI:	InChI=1S/C37H40N2O4S.Na/c1-36(2,3)44-34-31-20-28(43-23-27-9-7-8-18-38-27)15-16-29(31)30(32(34)21-37(4,5)35(40)41)19-24-10-12-25(13-11-24)26-14-17-33(42-6)39-22-26;/h7-18,20,22,30H,19,21,23H2,1-6H3,(H,40,41);/q;+1/p-1
Standard InCHIKey:	ONFYDNXXWFAZKR-UHFFFAOYSA-M
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8052

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	323
0.1-0.2	1581
0.2-0.3	5804
0.3-0.4	7157
0.4-0.5	11840
0.5-0.6	3009
0.6-0.7	1065
0.7-0.8	111
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	0.7926	NPC290689
Intermediate Similarity	0.7628	NPC287437
Intermediate Similarity	0.7602	NPC470020
Intermediate Similarity	0.7594	NPC133140
Intermediate Similarity	0.7594	NPC195268
Intermediate Similarity	0.7586	NPC471004
Intermediate Similarity	0.7546	NPC4071
Intermediate Similarity	0.7546	NPC476578
Intermediate Similarity	0.7546	NPC476582
Intermediate Similarity	0.75	NPC236668
Intermediate Similarity	0.75	NPC470164
Intermediate Similarity	0.75	NPC323345
Intermediate Similarity	0.7467	NPC146976
Intermediate Similarity	0.7467	NPC216612
Intermediate Similarity	0.7466	NPC313189
Intermediate Similarity	0.7455	NPC476581
Intermediate Similarity	0.7455	NPC16452
Intermediate Similarity	0.7455	NPC289086
Intermediate Similarity	0.7455	NPC36229
Intermediate Similarity	0.7404	NPC255800
Intermediate Similarity	0.7404	NPC96584
Intermediate Similarity	0.7378	NPC296482
Intermediate Similarity	0.7378	NPC251160
Intermediate Similarity	0.7378	NPC53069
Intermediate Similarity	0.7378	NPC202768
Intermediate Similarity	0.7371	NPC470018
Intermediate Similarity	0.7362	NPC49547
Intermediate Similarity	0.7359	NPC322482
Intermediate Similarity	0.7352	NPC477019
Intermediate Similarity	0.7345	NPC476287
Intermediate Similarity	0.7339	NPC74575
Intermediate Similarity	0.7319	NPC476999
Intermediate Similarity	0.7318	NPC31930
Intermediate Similarity	0.7309	NPC135549
Intermediate Similarity	0.7301	NPC472098
Intermediate Similarity	0.728	NPC328928
Intermediate Similarity	0.7273	NPC470279
Intermediate Similarity	0.7252	NPC475774
Intermediate Similarity	0.7246	NPC201508
Intermediate Similarity	0.7241	NPC210434
Intermediate Similarity	0.7235	NPC103230
Intermediate Similarity	0.7225	NPC96405
Intermediate Similarity	0.7225	NPC112206
Intermediate Similarity	0.7225	NPC171409
Intermediate Similarity	0.7225	NPC202605
Intermediate Similarity	0.722	NPC47059
Intermediate Similarity	0.722	NPC165349
Intermediate Similarity	0.722	NPC274291
Intermediate Similarity	0.722	NPC329708
Intermediate Similarity	0.722	NPC264166
Intermediate Similarity	0.722	NPC118832
Intermediate Similarity	0.7217	NPC314270
Intermediate Similarity	0.7212	NPC188420
Intermediate Similarity	0.7203	NPC24019
Intermediate Similarity	0.7202	NPC208522
Intermediate Similarity	0.7197	NPC470017
Intermediate Similarity	0.7195	NPC234197
Intermediate Similarity	0.7193	NPC271215
Intermediate Similarity	0.7193	NPC149471
Intermediate Similarity	0.7185	NPC329631
Intermediate Similarity	0.7185	NPC22481
Intermediate Similarity	0.7181	NPC208284
Intermediate Similarity	0.7167	NPC470022
Intermediate Similarity	0.716	NPC75179
Intermediate Similarity	0.7156	NPC475835
Intermediate Similarity	0.7155	NPC472099
Intermediate Similarity	0.7149	NPC264176
Intermediate Similarity	0.7143	NPC285558
Intermediate Similarity	0.7131	NPC278525
Intermediate Similarity	0.7125	NPC108342
Intermediate Similarity	0.7124	NPC470280
Intermediate Similarity	0.7108	NPC53255
Intermediate Similarity	0.7108	NPC326930
Intermediate Similarity	0.7108	NPC85879
Intermediate Similarity	0.7108	NPC475301
Intermediate Similarity	0.7101	NPC260434
Intermediate Similarity	0.7097	NPC3715
Intermediate Similarity	0.7095	NPC189903
Intermediate Similarity	0.7095	NPC182907
Intermediate Similarity	0.7091	NPC473053
Intermediate Similarity	0.7087	NPC235076
Intermediate Similarity	0.7083	NPC327769
Intermediate Similarity	0.708	NPC13603
Intermediate Similarity	0.708	NPC193238
Intermediate Similarity	0.7073	NPC17437
Intermediate Similarity	0.7069	NPC23614
Intermediate Similarity	0.7069	NPC100079
Intermediate Similarity	0.7066	NPC166722
Intermediate Similarity	0.7061	NPC123976
Intermediate Similarity	0.7061	NPC167860
Intermediate Similarity	0.7056	NPC137353
Intermediate Similarity	0.7051	NPC60621
Intermediate Similarity	0.7034	NPC477900
Intermediate Similarity	0.7034	NPC477899
Intermediate Similarity	0.7025	NPC476995
Intermediate Similarity	0.7022	NPC476138
Intermediate Similarity	0.7022	NPC245816
Intermediate Similarity	0.7021	NPC122463
Intermediate Similarity	0.7021	NPC477788
Intermediate Similarity	0.7012	NPC90875
Intermediate Similarity	0.7009	NPC174049
Intermediate Similarity	0.7009	NPC477901
Intermediate Similarity	0.7008	NPC477066
Intermediate Similarity	0.7004	NPC24370
Intermediate Similarity	0.7004	NPC319232
Intermediate Similarity	0.7	NPC329541
Intermediate Similarity	0.7	NPC101543
Intermediate Similarity	0.7	NPC318299
Intermediate Similarity	0.7	NPC469554
Intermediate Similarity	0.7	NPC289786
Intermediate Similarity	0.7	NPC233334
Remote Similarity	0.6996	NPC473833
Remote Similarity	0.6996	NPC123395
Remote Similarity	0.6996	NPC473822
Remote Similarity	0.6996	NPC96321
Remote Similarity	0.6996	NPC473041
Remote Similarity	0.6996	NPC204446
Remote Similarity	0.6992	NPC81939
Remote Similarity	0.6991	NPC137929
Remote Similarity	0.6991	NPC164374
Remote Similarity	0.6983	NPC295228
Remote Similarity	0.6982	NPC267928
Remote Similarity	0.698	NPC477067
Remote Similarity	0.698	NPC478082
Remote Similarity	0.698	NPC72905
Remote Similarity	0.698	NPC478081
Remote Similarity	0.6976	NPC270515
Remote Similarity	0.6975	NPC186351
Remote Similarity	0.6972	NPC478080
Remote Similarity	0.697	NPC317752
Remote Similarity	0.6966	NPC46451
Remote Similarity	0.6964	NPC475533
Remote Similarity	0.6964	NPC475666
Remote Similarity	0.6962	NPC21638
Remote Similarity	0.6955	NPC280964
Remote Similarity	0.6955	NPC141915
Remote Similarity	0.6955	NPC114335
Remote Similarity	0.6953	NPC477908
Remote Similarity	0.6953	NPC206343
Remote Similarity	0.6951	NPC142385
Remote Similarity	0.6949	NPC235364
Remote Similarity	0.6947	NPC469440
Remote Similarity	0.6941	NPC471978
Remote Similarity	0.694	NPC4421
Remote Similarity	0.6939	NPC210296
Remote Similarity	0.6939	NPC119134
Remote Similarity	0.6935	NPC324619
Remote Similarity	0.6935	NPC475315
Remote Similarity	0.693	NPC470474
Remote Similarity	0.6926	NPC471979
Remote Similarity	0.6926	NPC26679
Remote Similarity	0.6923	NPC124313
Remote Similarity	0.6923	NPC212768
Remote Similarity	0.6923	NPC6576
Remote Similarity	0.6923	NPC75600
Remote Similarity	0.6923	NPC473115
Remote Similarity	0.6923	NPC158020
Remote Similarity	0.6923	NPC180668
Remote Similarity	0.6923	NPC473089
Remote Similarity	0.6923	NPC471013
Remote Similarity	0.6923	NPC148896
Remote Similarity	0.6911	NPC473540
Remote Similarity	0.6911	NPC207283
Remote Similarity	0.6911	NPC84164
Remote Similarity	0.691	NPC477909
Remote Similarity	0.691	NPC42678
Remote Similarity	0.691	NPC30570
Remote Similarity	0.691	NPC148183
Remote Similarity	0.691	NPC152768
Remote Similarity	0.691	NPC477907
Remote Similarity	0.6907	NPC477903
Remote Similarity	0.6904	NPC475600
Remote Similarity	0.6904	NPC122968
Remote Similarity	0.6904	NPC476110
Remote Similarity	0.6904	NPC477787
Remote Similarity	0.6904	NPC228377
Remote Similarity	0.6904	NPC87152
Remote Similarity	0.6904	NPC475631
Remote Similarity	0.6904	NPC328186
Remote Similarity	0.6901	NPC323752
Remote Similarity	0.69	NPC82548
Remote Similarity	0.69	NPC287208
Remote Similarity	0.6897	NPC478011
Remote Similarity	0.6894	NPC472555
Remote Similarity	0.6894	NPC313804
Remote Similarity	0.6894	NPC193267
Remote Similarity	0.6894	NPC213530
Remote Similarity	0.6894	NPC315804
Remote Similarity	0.6891	NPC26881
Remote Similarity	0.6891	NPC125597
Remote Similarity	0.6888	NPC316841
Remote Similarity	0.6888	NPC475303
Remote Similarity	0.6888	NPC475596
Remote Similarity	0.6888	NPC474688
Remote Similarity	0.6885	NPC15801
Remote Similarity	0.6885	NPC285343
Remote Similarity	0.688	NPC10904
Remote Similarity	0.688	NPC162812
Remote Similarity	0.6878	NPC118121
Remote Similarity	0.6878	NPC477911

Drug Structure

NPD8052 OpenBabel08211712032D 45 48 0 0 1 0 0 0 0 0999 V2000 11.5872 -1.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6736 -1.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3659 -3.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5327 -1.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8417 -2.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4368 -4.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7458 -5.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4586 -4.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4949 -6.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5168 -6.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0767 -6.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8551 -4.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6556 -3.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8113 -5.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7895 -5.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1641 -5.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2078 -5.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -4.7891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.8769 -4.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3988 -3.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3769 -3.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1204 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7782 -2.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8635 -2.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0985 -6.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.7891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1693 -1.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3283 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3660 -1.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1422 -5.8196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7836 -2.6731 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6824 0.6702 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 1 36 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 37 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 18 1 0 0 0 0 9 27 2 0 0 0 0 10 12 1 0 0 0 0 10 24 2 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 14 17 2 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 33 1 0 0 0 0 18 38 2 0 0 0 0 19 24 1 0 0 0 0 19 30 1 0 0 0 0 20 28 2 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 37 1 0 0 0 0 22 26 2 0 0 0 0 22 39 1 0 0 0 0 23 27 1 0 0 0 0 23 43 1 0 0 0 0 25 26 1 0 0 0 0 27 38 1 0 0 0 0 28 43 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 32 34 2 0 0 0 0 33 39 2 0 0 0 0 33 42 1 0 0 0 0 34 44 1 0 0 0 0 35 37 1 0 0 0 0 35 40 2 0 0 0 0 35 41 1 0 0 0 0 36 44 1 0 0 0 0 M CHG 2 41 -1 45 1 M END $$$$

External Identifiers

TTD	DCL000037
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	607.26
ALogP	1.8984
MLogP	4.76
XLogP	8.752
HDA	4
HBD	0
Rotatable Bonds	19
TPSA	109.67
RO5 Violation	2