NPASS drugs

Drug Information

Drug ID:	NPD3622
Drug Name:
Molecular Formula:	C19H27N3O
Canonical SMILES:	CN1[C@@H]2CC[C@H]1C[C@H](C2)N=C(N1CC(c2c1cccc2)(C)C)O
Standard InCHI:	InChI=1S/C19H27N3O/c1-19(2)12-22(17-7-5-4-6-16(17)19)18(23)20-13-10-14-8-9-15(11-13)21(14)3/h4-7,13-15H,8-12H2,1-3H3,(H,20,23)/t13-,14+,15-
Standard InCHIKey:	ILXWRFDRNAKTDD-QDMKHBRRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3622

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	251
0.1-0.2	1666
0.2-0.3	11504
0.3-0.4	11805
0.4-0.5	3750
0.5-0.6	1403
0.6-0.7	470
0.7-0.8	41
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	0.7857	NPC264580
Intermediate Similarity	0.7769	NPC164802
Intermediate Similarity	0.7712	NPC291610
Intermediate Similarity	0.7698	NPC22082
Intermediate Similarity	0.7698	NPC186284
Intermediate Similarity	0.7664	NPC471123
Intermediate Similarity	0.7626	NPC130251
Intermediate Similarity	0.7619	NPC288232
Intermediate Similarity	0.7594	NPC478079
Intermediate Similarity	0.7594	NPC145754
Intermediate Similarity	0.7552	NPC264589
Intermediate Similarity	0.7463	NPC476950
Intermediate Similarity	0.7424	NPC328683
Intermediate Similarity	0.7424	NPC283130
Intermediate Similarity	0.7405	NPC475915
Intermediate Similarity	0.7355	NPC474430
Intermediate Similarity	0.7347	NPC154602
Intermediate Similarity	0.7324	NPC301760
Intermediate Similarity	0.731	NPC469735
Intermediate Similarity	0.7286	NPC267508
Intermediate Similarity	0.726	NPC469740
Intermediate Similarity	0.7254	NPC243162
Intermediate Similarity	0.723	NPC475763
Intermediate Similarity	0.7222	NPC469537
Intermediate Similarity	0.7211	NPC109787
Intermediate Similarity	0.7203	NPC104483
Intermediate Similarity	0.7188	NPC187036
Intermediate Similarity	0.7183	NPC469560
Intermediate Similarity	0.7154	NPC313673
Intermediate Similarity	0.7132	NPC252794
Intermediate Similarity	0.7114	NPC243756
Intermediate Similarity	0.7114	NPC66936
Intermediate Similarity	0.7114	NPC206592
Intermediate Similarity	0.7101	NPC226662
Intermediate Similarity	0.7099	NPC192209
Intermediate Similarity	0.7067	NPC285381
Intermediate Similarity	0.7059	NPC36495
Intermediate Similarity	0.7047	NPC318086
Intermediate Similarity	0.7013	NPC472102
Intermediate Similarity	0.7013	NPC309531
Intermediate Similarity	0.7013	NPC68650
Remote Similarity	0.6968	NPC472117
Remote Similarity	0.6968	NPC472101
Remote Similarity	0.6968	NPC472120
Remote Similarity	0.6959	NPC472100
Remote Similarity	0.6948	NPC471122
Remote Similarity	0.6939	NPC472103
Remote Similarity	0.6939	NPC20144
Remote Similarity	0.6923	NPC296163
Remote Similarity	0.6918	NPC2949
Remote Similarity	0.6918	NPC85482
Remote Similarity	0.6901	NPC313352
Remote Similarity	0.6897	NPC315051
Remote Similarity	0.6883	NPC222029
Remote Similarity	0.6883	NPC113946
Remote Similarity	0.6883	NPC61013
Remote Similarity	0.6879	NPC472106
Remote Similarity	0.6871	NPC63157
Remote Similarity	0.6871	NPC473868
Remote Similarity	0.6864	NPC78154
Remote Similarity	0.686	NPC471319
Remote Similarity	0.686	NPC471320
Remote Similarity	0.6853	NPC300299
Remote Similarity	0.6842	NPC313449
Remote Similarity	0.6842	NPC122106
Remote Similarity	0.6839	NPC193410
Remote Similarity	0.6839	NPC276085
Remote Similarity	0.6824	NPC311330
Remote Similarity	0.6813	NPC355
Remote Similarity	0.6803	NPC59084
Remote Similarity	0.68	NPC212799
Remote Similarity	0.6797	NPC302790
Remote Similarity	0.6795	NPC248117
Remote Similarity	0.6795	NPC225319
Remote Similarity	0.6794	NPC314141
Remote Similarity	0.6774	NPC129721
Remote Similarity	0.6772	NPC471124
Remote Similarity	0.6761	NPC207428
Remote Similarity	0.6752	NPC282339
Remote Similarity	0.6752	NPC469741
Remote Similarity	0.6752	NPC99632
Remote Similarity	0.6733	NPC204141
Remote Similarity	0.6711	NPC37548
Remote Similarity	0.671	NPC469536
Remote Similarity	0.669	NPC198988
Remote Similarity	0.6688	NPC478076
Remote Similarity	0.6667	NPC123241
Remote Similarity	0.6667	NPC475420
Remote Similarity	0.6667	NPC33421
Remote Similarity	0.6667	NPC104345
Remote Similarity	0.6667	NPC473880
Remote Similarity	0.6667	NPC469428
Remote Similarity	0.6667	NPC470926
Remote Similarity	0.6646	NPC230942
Remote Similarity	0.6646	NPC315498
Remote Similarity	0.6645	NPC21605
Remote Similarity	0.6644	NPC325252
Remote Similarity	0.6643	NPC53044
Remote Similarity	0.6639	NPC108339
Remote Similarity	0.6626	NPC475097
Remote Similarity	0.6625	NPC279527
Remote Similarity	0.6625	NPC214960
Remote Similarity	0.6622	NPC88097
Remote Similarity	0.662	NPC9856
Remote Similarity	0.6618	NPC177684
Remote Similarity	0.6618	NPC291962
Remote Similarity	0.6601	NPC187951
Remote Similarity	0.6601	NPC473329
Remote Similarity	0.6599	NPC83214
Remote Similarity	0.6597	NPC471322
Remote Similarity	0.6594	NPC48564
Remote Similarity	0.6594	NPC182570
Remote Similarity	0.6594	NPC265605
Remote Similarity	0.6593	NPC476566
Remote Similarity	0.6584	NPC63047
Remote Similarity	0.6584	NPC223595
Remote Similarity	0.6584	NPC167724
Remote Similarity	0.6584	NPC33507
Remote Similarity	0.6584	NPC475248
Remote Similarity	0.6584	NPC224970
Remote Similarity	0.6582	NPC81229
Remote Similarity	0.6582	NPC255229
Remote Similarity	0.6569	NPC112373
Remote Similarity	0.6569	NPC258531
Remote Similarity	0.6569	NPC161956
Remote Similarity	0.6561	NPC211525
Remote Similarity	0.6561	NPC153694
Remote Similarity	0.6558	NPC40070
Remote Similarity	0.6557	NPC322040
Remote Similarity	0.6556	NPC242556
Remote Similarity	0.6554	NPC207554
Remote Similarity	0.6544	NPC81561
Remote Similarity	0.6543	NPC472118
Remote Similarity	0.6541	NPC293458
Remote Similarity	0.6541	NPC194881
Remote Similarity	0.6538	NPC38736
Remote Similarity	0.6538	NPC470507
Remote Similarity	0.6528	NPC476685
Remote Similarity	0.6528	NPC476689
Remote Similarity	0.6528	NPC476687
Remote Similarity	0.6519	NPC221786
Remote Similarity	0.6519	NPC97380
Remote Similarity	0.6519	NPC475990
Remote Similarity	0.6519	NPC148468
Remote Similarity	0.6519	NPC243673
Remote Similarity	0.6519	NPC63210
Remote Similarity	0.6519	NPC310403
Remote Similarity	0.6519	NPC474880
Remote Similarity	0.6519	NPC263709
Remote Similarity	0.6513	NPC470440
Remote Similarity	0.6513	NPC469525
Remote Similarity	0.6506	NPC218594
Remote Similarity	0.6506	NPC99043
Remote Similarity	0.6497	NPC285469
Remote Similarity	0.6497	NPC29285
Remote Similarity	0.6496	NPC226143
Remote Similarity	0.6486	NPC150259
Remote Similarity	0.6486	NPC314102
Remote Similarity	0.6486	NPC251722
Remote Similarity	0.6484	NPC469974
Remote Similarity	0.6478	NPC474058
Remote Similarity	0.6478	NPC229173
Remote Similarity	0.6474	NPC295021
Remote Similarity	0.6471	NPC148140
Remote Similarity	0.6467	NPC286994
Remote Similarity	0.6463	NPC285622
Remote Similarity	0.6463	NPC242269
Remote Similarity	0.6463	NPC473743
Remote Similarity	0.6462	NPC79618
Remote Similarity	0.6457	NPC472540
Remote Similarity	0.6457	NPC470787
Remote Similarity	0.6457	NPC472539
Remote Similarity	0.645	NPC472294
Remote Similarity	0.6449	NPC316582
Remote Similarity	0.6447	NPC116519
Remote Similarity	0.6438	NPC184437
Remote Similarity	0.6438	NPC162417
Remote Similarity	0.6438	NPC85651
Remote Similarity	0.6438	NPC316104
Remote Similarity	0.6438	NPC286871
Remote Similarity	0.6434	NPC150863
Remote Similarity	0.6434	NPC209389
Remote Similarity	0.6433	NPC476219
Remote Similarity	0.6433	NPC161827
Remote Similarity	0.6433	NPC476297
Remote Similarity	0.6429	NPC470111
Remote Similarity	0.6423	NPC228515
Remote Similarity	0.642	NPC472541
Remote Similarity	0.642	NPC472542
Remote Similarity	0.642	NPC49217
Remote Similarity	0.6417	NPC30445
Remote Similarity	0.6415	NPC135141
Remote Similarity	0.6415	NPC92796
Remote Similarity	0.6415	NPC6436
Remote Similarity	0.6414	NPC22079
Remote Similarity	0.641	NPC104070
Remote Similarity	0.6405	NPC324445
Remote Similarity	0.6405	NPC314372
Remote Similarity	0.6403	NPC257490
Remote Similarity	0.6402	NPC158129

Drug Structure

NPD3622 OpenBabel08211703112D 24 27 0 0 1 0 0 0 0 0999 V2000 -0.2962 2.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 1.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 -1.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 1.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 0.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 1.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -0.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 -0.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4429 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 -1.0801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1540 0.1707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1051 -1.1384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9116 1.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 0.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 -0.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 -1.1109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 -0.8293 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 0.3452 -1.6239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 -1.3277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 12 22 1 0 0 0 0 13 20 1 6 0 0 0 14 8 1 6 0 0 0 14 21 1 0 0 0 0 15 9 1 6 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 18 20 2 3 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012563
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	313.22
ALogP	-0.4485
MLogP	3.11
XLogP	4.827
HDA	4
HBD	1
Rotatable Bonds	6
TPSA	39.07
RO5 Violation	0