NPASS drugs

Drug Information

Drug ID:	NPD6102
Drug Name:
Molecular Formula:	C24H37N3O2
Canonical SMILES:	OC[C@@H]1CN(CC[C@H]1n1c(=O)n(c2c1cccc2)CC)CC1CCCCCCC1
Standard InCHI:	InChI=1S/C24H37N3O2/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19/h8-9,12-13,19-21,28H,2-7,10-11,14-18H2,1H3/t20-,21+/m0/s1
Standard InCHIKey:	MBGVUMXBUGIIBQ-LEWJYISDSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6102

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	113
0.1-0.2	973
0.2-0.3	8513
0.3-0.4	15219
0.4-0.5	4120
0.5-0.6	1704
0.6-0.7	237
0.7-0.8	11
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	0.7125	NPC68650
Intermediate Similarity	0.7125	NPC472102
Intermediate Similarity	0.7125	NPC309531
Intermediate Similarity	0.7115	NPC66936
Intermediate Similarity	0.7086	NPC186284
Intermediate Similarity	0.7086	NPC22082
Intermediate Similarity	0.7081	NPC472117
Intermediate Similarity	0.7081	NPC472120
Intermediate Similarity	0.7081	NPC472101
Intermediate Similarity	0.7078	NPC264589
Intermediate Similarity	0.7051	NPC318086
Remote Similarity	0.6994	NPC472106
Remote Similarity	0.6954	NPC469560
Remote Similarity	0.6933	NPC471123
Remote Similarity	0.6923	NPC212799
Remote Similarity	0.6899	NPC475763
Remote Similarity	0.6863	NPC470301
Remote Similarity	0.681	NPC474058
Remote Similarity	0.679	NPC113946
Remote Similarity	0.679	NPC222029
Remote Similarity	0.6766	NPC472118
Remote Similarity	0.6748	NPC471122
Remote Similarity	0.6742	NPC291610
Remote Similarity	0.6688	NPC243162
Remote Similarity	0.6687	NPC471124
Remote Similarity	0.6686	NPC285622
Remote Similarity	0.6667	NPC109787
Remote Similarity	0.6646	NPC472100
Remote Similarity	0.6646	NPC276085
Remote Similarity	0.6627	NPC355
Remote Similarity	0.6626	NPC94167
Remote Similarity	0.6626	NPC172937
Remote Similarity	0.6626	NPC29285
Remote Similarity	0.6624	NPC472103
Remote Similarity	0.6605	NPC478076
Remote Similarity	0.6601	NPC267508
Remote Similarity	0.6597	NPC476990
Remote Similarity	0.6585	NPC104345
Remote Similarity	0.6584	NPC154602
Remote Similarity	0.6581	NPC130251
Remote Similarity	0.6566	NPC85651
Remote Similarity	0.6552	NPC475915
Remote Similarity	0.6552	NPC202521
Remote Similarity	0.6548	NPC279527
Remote Similarity	0.6548	NPC214960
Remote Similarity	0.6548	NPC472114
Remote Similarity	0.6548	NPC472115
Remote Similarity	0.6534	NPC307396
Remote Similarity	0.6522	NPC473329
Remote Similarity	0.6514	NPC256288
Remote Similarity	0.6512	NPC476441
Remote Similarity	0.651	NPC476950
Remote Similarity	0.6507	NPC252878
Remote Similarity	0.6506	NPC225319
Remote Similarity	0.6491	NPC473743
Remote Similarity	0.6477	NPC2933
Remote Similarity	0.6474	NPC315051
Remote Similarity	0.6463	NPC6975
Remote Similarity	0.6463	NPC46427
Remote Similarity	0.6458	NPC228515
Remote Similarity	0.6453	NPC475097
Remote Similarity	0.6447	NPC53044
Remote Similarity	0.6446	NPC36495
Remote Similarity	0.6441	NPC259626
Remote Similarity	0.6416	NPC472122
Remote Similarity	0.6416	NPC24594
Remote Similarity	0.6415	NPC311330
Remote Similarity	0.6407	NPC315368
Remote Similarity	0.6404	NPC473615
Remote Similarity	0.64	NPC15840
Remote Similarity	0.6395	NPC473880
Remote Similarity	0.6395	NPC472123
Remote Similarity	0.638	NPC243756
Remote Similarity	0.6379	NPC326575
Remote Similarity	0.637	NPC316582
Remote Similarity	0.6369	NPC229484
Remote Similarity	0.6369	NPC176983
Remote Similarity	0.6358	NPC470548
Remote Similarity	0.6353	NPC300631
Remote Similarity	0.6351	NPC328683
Remote Similarity	0.6351	NPC283130
Remote Similarity	0.6343	NPC99043
Remote Similarity	0.6343	NPC218594
Remote Similarity	0.6341	NPC285381
Remote Similarity	0.634	NPC476685
Remote Similarity	0.634	NPC476687
Remote Similarity	0.634	NPC476689
Remote Similarity	0.6335	NPC471951
Remote Similarity	0.6335	NPC471946
Remote Similarity	0.6333	NPC292675
Remote Similarity	0.6331	NPC328270
Remote Similarity	0.6329	NPC301760
Remote Similarity	0.6316	NPC317430
Remote Similarity	0.6316	NPC226662
Remote Similarity	0.6307	NPC472105
Remote Similarity	0.6307	NPC187827
Remote Similarity	0.6301	NPC96901
Remote Similarity	0.6301	NPC214626
Remote Similarity	0.6301	NPC139085
Remote Similarity	0.6301	NPC242269
Remote Similarity	0.6301	NPC251212
Remote Similarity	0.6298	NPC128582
Remote Similarity	0.6291	NPC478079
Remote Similarity	0.6291	NPC145754
Remote Similarity	0.6287	NPC211525
Remote Similarity	0.6287	NPC153694
Remote Similarity	0.6287	NPC469428
Remote Similarity	0.6283	NPC471945
Remote Similarity	0.6283	NPC471950
Remote Similarity	0.6272	NPC286871
Remote Similarity	0.6272	NPC99632
Remote Similarity	0.6272	NPC282339
Remote Similarity	0.6271	NPC113626
Remote Similarity	0.627	NPC472542
Remote Similarity	0.627	NPC472541
Remote Similarity	0.6264	NPC189812
Remote Similarity	0.6264	NPC329688
Remote Similarity	0.6263	NPC477174
Remote Similarity	0.6259	NPC200964
Remote Similarity	0.6258	NPC162417
Remote Similarity	0.6258	NPC316104
Remote Similarity	0.625	NPC148468
Remote Similarity	0.625	NPC310403
Remote Similarity	0.625	NPC133261
Remote Similarity	0.625	NPC63210
Remote Similarity	0.625	NPC263709
Remote Similarity	0.625	NPC243673
Remote Similarity	0.625	NPC97380
Remote Similarity	0.625	NPC469537
Remote Similarity	0.625	NPC193410
Remote Similarity	0.6243	NPC477179
Remote Similarity	0.6242	NPC122553
Remote Similarity	0.6242	NPC175726
Remote Similarity	0.6242	NPC474082
Remote Similarity	0.6236	NPC477159
Remote Similarity	0.6236	NPC472109
Remote Similarity	0.6236	NPC472110
Remote Similarity	0.6236	NPC472108
Remote Similarity	0.6236	NPC139291
Remote Similarity	0.6229	NPC129624
Remote Similarity	0.6225	NPC252794
Remote Similarity	0.6221	NPC33507
Remote Similarity	0.6216	NPC472539
Remote Similarity	0.6216	NPC472540
Remote Similarity	0.6216	NPC470787
Remote Similarity	0.6215	NPC11149
Remote Similarity	0.6213	NPC248117
Remote Similarity	0.6211	NPC477178
Remote Similarity	0.6211	NPC477180
Remote Similarity	0.6211	NPC254850
Remote Similarity	0.6211	NPC477181
Remote Similarity	0.6209	NPC314431
Remote Similarity	0.6207	NPC177261
Remote Similarity	0.6207	NPC476425
Remote Similarity	0.6207	NPC313673
Remote Similarity	0.6201	NPC470003
Remote Similarity	0.6199	NPC475420
Remote Similarity	0.6199	NPC52059
Remote Similarity	0.6199	NPC470069
Remote Similarity	0.6198	NPC470491
Remote Similarity	0.6198	NPC475259
Remote Similarity	0.6196	NPC254798
Remote Similarity	0.6194	NPC287401
Remote Similarity	0.619	NPC61013
Remote Similarity	0.619	NPC471436
Remote Similarity	0.6188	NPC472323
Remote Similarity	0.618	NPC476428
Remote Similarity	0.6178	NPC477173
Remote Similarity	0.6178	NPC470490
Remote Similarity	0.6175	NPC473763
Remote Similarity	0.6175	NPC117244
Remote Similarity	0.6175	NPC276430
Remote Similarity	0.6169	NPC130309
Remote Similarity	0.6164	NPC192209
Remote Similarity	0.6154	NPC313352
Remote Similarity	0.6146	NPC470488
Remote Similarity	0.6145	NPC122106
Remote Similarity	0.6143	NPC20322
Remote Similarity	0.614	NPC138293
Remote Similarity	0.614	NPC113056
Remote Similarity	0.6138	NPC101139
Remote Similarity	0.6136	NPC121903
Remote Similarity	0.6131	NPC477157
Remote Similarity	0.6131	NPC477156
Remote Similarity	0.6124	NPC286994
Remote Similarity	0.6122	NPC264580
Remote Similarity	0.612	NPC105055
Remote Similarity	0.612	NPC22689
Remote Similarity	0.6118	NPC143457
Remote Similarity	0.6118	NPC81229
Remote Similarity	0.6118	NPC250476
Remote Similarity	0.6118	NPC255229
Remote Similarity	0.6108	NPC471132
Remote Similarity	0.6102	NPC260075
Remote Similarity	0.6102	NPC28848
Remote Similarity	0.6102	NPC14325
Remote Similarity	0.6096	NPC315276
Remote Similarity	0.6096	NPC285926
Remote Similarity	0.6096	NPC14672
Remote Similarity	0.6092	NPC469915

Drug Structure

NPD6102 OpenBabel08211708292D 30 33 0 0 1 0 0 0 0 0999 V2000 2.4839 2.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5932 -0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7998 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7237 -1.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8084 0.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1149 -1.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 -0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 -1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1996 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1235 -2.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 0.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 -1.3578 0.0000 C 0 0 0 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 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 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 0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 1.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 19 1 0 0 0 0 11 19 1 0 0 0 0 12 22 2 0 0 0 0 13 23 2 0 0 0 0 14 15 1 0 0 0 0 15 25 1 0 0 0 0 16 19 1 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 18 28 1 0 0 0 0 20 18 1 1 0 0 0 20 21 1 0 0 0 0 21 14 1 6 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 29 2 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000016
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311194
ChEBI
CAS Number

Drug Properties

Molecular Weight	399.29
ALogP	-2.5551
MLogP	3.55
XLogP	5.069
HDA	5
HBD	1
Rotatable Bonds	7
TPSA	47.02
RO5 Violation	1