NPASS drugs

Drug Information

Drug ID:	NPD4645
Drug Name:
Molecular Formula:	C21H27N3O3S2
Canonical SMILES:	CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)CNS(=O)(=O)C)CC
Standard InCHI:	InChI=1S/C21H27N3O3S2/c1-4-24(5-2)13-12-22-17-11-10-15(14-23-29(3,26)27)21-19(17)20(25)16-8-6-7-9-18(16)28-21/h6-11,22-23H,4-5,12-14H2,1-3H3
Standard InCHIKey:	NAMOLZVVTPNNTE-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4645

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	298
0.1-0.2	2440
0.2-0.3	10465
0.3-0.4	12662
0.4-0.5	3783
0.5-0.6	1117
0.6-0.7	113
0.7-0.8	12
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	0.732	NPC268534
Intermediate Similarity	0.7255	NPC257490
Intermediate Similarity	0.7237	NPC226143
Intermediate Similarity	0.719	NPC279385
Intermediate Similarity	0.719	NPC179605
Intermediate Similarity	0.7143	NPC103292
Intermediate Similarity	0.7124	NPC177684
Intermediate Similarity	0.7124	NPC291962
Intermediate Similarity	0.7078	NPC161956
Intermediate Similarity	0.7078	NPC258531
Intermediate Similarity	0.7078	NPC112373
Intermediate Similarity	0.7044	NPC209389
Remote Similarity	0.6988	NPC471164
Remote Similarity	0.6964	NPC470822
Remote Similarity	0.6933	NPC316104
Remote Similarity	0.6933	NPC162417
Remote Similarity	0.6919	NPC470317
Remote Similarity	0.6915	NPC471741
Remote Similarity	0.6905	NPC478040
Remote Similarity	0.6899	NPC192533
Remote Similarity	0.679	NPC472245
Remote Similarity	0.6786	NPC2823
Remote Similarity	0.6772	NPC39818
Remote Similarity	0.6766	NPC83214
Remote Similarity	0.6765	NPC136002
Remote Similarity	0.6702	NPC313293
Remote Similarity	0.6646	NPC472244
Remote Similarity	0.6646	NPC470343
Remote Similarity	0.6628	NPC313850
Remote Similarity	0.6626	NPC150863
Remote Similarity	0.6625	NPC254698
Remote Similarity	0.6612	NPC472118
Remote Similarity	0.6588	NPC471574
Remote Similarity	0.6587	NPC300299
Remote Similarity	0.6585	NPC314431
Remote Similarity	0.6585	NPC280807
Remote Similarity	0.6576	NPC318183
Remote Similarity	0.6576	NPC292265
Remote Similarity	0.6556	NPC172170
Remote Similarity	0.655	NPC472241
Remote Similarity	0.6497	NPC117032
Remote Similarity	0.6485	NPC477432
Remote Similarity	0.6485	NPC194562
Remote Similarity	0.6471	NPC471743
Remote Similarity	0.644	NPC471742
Remote Similarity	0.6437	NPC472242
Remote Similarity	0.6433	NPC472243
Remote Similarity	0.641	NPC57051
Remote Similarity	0.6406	NPC133003
Remote Similarity	0.6369	NPC130655
Remote Similarity	0.6369	NPC295021
Remote Similarity	0.6359	NPC324091
Remote Similarity	0.6339	NPC293458
Remote Similarity	0.6337	NPC207554
Remote Similarity	0.6331	NPC253476
Remote Similarity	0.6328	NPC237649
Remote Similarity	0.6328	NPC300596
Remote Similarity	0.6308	NPC103119
Remote Similarity	0.6303	NPC322433
Remote Similarity	0.6294	NPC173295
Remote Similarity	0.6292	NPC144691
Remote Similarity	0.6292	NPC473329
Remote Similarity	0.6287	NPC187231
Remote Similarity	0.6264	NPC222029
Remote Similarity	0.6264	NPC61013
Remote Similarity	0.625	NPC469741
Remote Similarity	0.6237	NPC279527
Remote Similarity	0.6237	NPC214960
Remote Similarity	0.623	NPC475094
Remote Similarity	0.623	NPC276085
Remote Similarity	0.6228	NPC328590
Remote Similarity	0.6216	NPC113056
Remote Similarity	0.6216	NPC138293
Remote Similarity	0.6209	NPC167336
Remote Similarity	0.6207	NPC43477
Remote Similarity	0.6203	NPC224970
Remote Similarity	0.6203	NPC167724
Remote Similarity	0.6203	NPC223595
Remote Similarity	0.6196	NPC475915
Remote Similarity	0.6196	NPC248117
Remote Similarity	0.619	NPC473417
Remote Similarity	0.6185	NPC469560
Remote Similarity	0.6175	NPC123241
Remote Similarity	0.6168	NPC72473
Remote Similarity	0.6168	NPC307437
Remote Similarity	0.6168	NPC58827
Remote Similarity	0.6149	NPC130251
Remote Similarity	0.6142	NPC255909
Remote Similarity	0.6141	NPC474791
Remote Similarity	0.6141	NPC193410
Remote Similarity	0.6141	NPC36495
Remote Similarity	0.6129	NPC189116
Remote Similarity	0.6124	NPC478039
Remote Similarity	0.6122	NPC17273
Remote Similarity	0.6122	NPC141612
Remote Similarity	0.6122	NPC135601
Remote Similarity	0.6118	NPC40364
Remote Similarity	0.6118	NPC53044
Remote Similarity	0.6114	NPC470301
Remote Similarity	0.6108	NPC27904
Remote Similarity	0.6105	NPC252572
Remote Similarity	0.6102	NPC314186
Remote Similarity	0.6096	NPC115232
Remote Similarity	0.6089	NPC272483
Remote Similarity	0.6077	NPC314223
Remote Similarity	0.6075	NPC282339
Remote Similarity	0.6075	NPC99632
Remote Similarity	0.6071	NPC49184
Remote Similarity	0.6054	NPC154478
Remote Similarity	0.6051	NPC470205
Remote Similarity	0.6043	NPC271797
Remote Similarity	0.6043	NPC204867
Remote Similarity	0.6043	NPC328270
Remote Similarity	0.6043	NPC21174
Remote Similarity	0.6042	NPC151635
Remote Similarity	0.6039	NPC88115
Remote Similarity	0.6033	NPC84317
Remote Similarity	0.6032	NPC70949
Remote Similarity	0.6023	NPC301760
Remote Similarity	0.6023	NPC316202
Remote Similarity	0.6022	NPC93653
Remote Similarity	0.602	NPC21429
Remote Similarity	0.6011	NPC130797
Remote Similarity	0.601	NPC284775
Remote Similarity	0.6	NPC471943
Remote Similarity	0.599	NPC470548
Remote Similarity	0.599	NPC317701
Remote Similarity	0.5989	NPC66936
Remote Similarity	0.5979	NPC182131
Remote Similarity	0.5977	NPC471123
Remote Similarity	0.5975	NPC181390
Remote Similarity	0.597	NPC272458
Remote Similarity	0.5966	NPC315051
Remote Similarity	0.5965	NPC316746
Remote Similarity	0.5965	NPC126458
Remote Similarity	0.5961	NPC102592
Remote Similarity	0.5961	NPC79356
Remote Similarity	0.5959	NPC264482
Remote Similarity	0.5959	NPC203202
Remote Similarity	0.5942	NPC106757
Remote Similarity	0.5941	NPC326422
Remote Similarity	0.5939	NPC477003
Remote Similarity	0.5938	NPC242269
Remote Similarity	0.5938	NPC177261
Remote Similarity	0.5936	NPC309531
Remote Similarity	0.5936	NPC472102
Remote Similarity	0.593	NPC207428
Remote Similarity	0.5928	NPC14849
Remote Similarity	0.5926	NPC299582
Remote Similarity	0.5926	NPC471130
Remote Similarity	0.592	NPC476460
Remote Similarity	0.5918	NPC191415
Remote Similarity	0.5917	NPC252794
Remote Similarity	0.5914	NPC76982
Remote Similarity	0.5909	NPC291610
Remote Similarity	0.5907	NPC329338
Remote Similarity	0.5907	NPC469726
Remote Similarity	0.5907	NPC469529
Remote Similarity	0.5904	NPC88970
Remote Similarity	0.5894	NPC98864
Remote Similarity	0.5885	NPC355
Remote Similarity	0.5885	NPC473239
Remote Similarity	0.5877	NPC66699
Remote Similarity	0.5876	NPC475607
Remote Similarity	0.5872	NPC314098
Remote Similarity	0.5871	NPC128582
Remote Similarity	0.5871	NPC268966
Remote Similarity	0.5867	NPC73994
Remote Similarity	0.5866	NPC469537
Remote Similarity	0.5866	NPC314287
Remote Similarity	0.5864	NPC63047
Remote Similarity	0.5864	NPC475248
Remote Similarity	0.5862	NPC304203
Remote Similarity	0.5859	NPC97584
Remote Similarity	0.585	NPC14994
Remote Similarity	0.5848	NPC122235
Remote Similarity	0.5846	NPC186669
Remote Similarity	0.5846	NPC474081
Remote Similarity	0.5842	NPC71132
Remote Similarity	0.5838	NPC251391
Remote Similarity	0.5838	NPC478076
Remote Similarity	0.5833	NPC38262
Remote Similarity	0.5833	NPC294693
Remote Similarity	0.5833	NPC328877
Remote Similarity	0.5829	NPC175916
Remote Similarity	0.5829	NPC316141
Remote Similarity	0.5829	NPC113946
Remote Similarity	0.5825	NPC475594
Remote Similarity	0.5825	NPC248782
Remote Similarity	0.5825	NPC328611
Remote Similarity	0.5824	NPC119326
Remote Similarity	0.5821	NPC473666
Remote Similarity	0.582	NPC35510
Remote Similarity	0.582	NPC253667
Remote Similarity	0.582	NPC176983
Remote Similarity	0.582	NPC214106
Remote Similarity	0.5819	NPC319645
Remote Similarity	0.5816	NPC218594
Remote Similarity	0.5816	NPC6974
Remote Similarity	0.5816	NPC131450

Drug Structure

NPD4645 OpenBabel08211705262D 31 33 0 0 0 0 0 0 0 0999 V2000 9.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 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 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 S 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 6.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 16 2 0 0 0 0 9 18 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 25 2 0 0 0 0 21 28 1 0 0 0 0 22 30 1 0 0 0 0 23 29 1 0 0 0 0 23 31 1 0 0 0 0 26 29 2 0 0 0 0 27 29 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010946
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3035776
ChEBI
CAS Number

Drug Properties

Molecular Weight	433.15
ALogP	-0.1744
MLogP	2.89
XLogP	3.001
HDA	6
HBD	2
Rotatable Bonds	12
TPSA	112.19
RO5 Violation	0