NPASS drugs

Drug Information

Drug ID:	NPD4763
Drug Name:
Molecular Formula:	C21H31N5O
Canonical SMILES:	OC(=NCCN1CCN(CC1)c1ncccn1)C12CC3CC(C2)CC(C1)C3
Standard InCHI:	InChI=1S/C21H31N5O/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)
Standard InCHIKey:	HPFLVTSWRFCPCV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4763

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	227
0.1-0.2	4792
0.2-0.3	21354
0.3-0.4	2873
0.4-0.5	1488
0.5-0.6	137
0.6-0.7	19
0.7-0.8	0
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
Remote Similarity	0.6667	NPC326364
Remote Similarity	0.6604	NPC472834
Remote Similarity	0.6444	NPC27699
Remote Similarity	0.6323	NPC476433
Remote Similarity	0.6323	NPC476528
Remote Similarity	0.6308	NPC476128
Remote Similarity	0.6296	NPC222061
Remote Similarity	0.6266	NPC476408
Remote Similarity	0.6242	NPC476521
Remote Similarity	0.6178	NPC476013
Remote Similarity	0.6178	NPC476522
Remote Similarity	0.6178	NPC474986
Remote Similarity	0.6139	NPC89139
Remote Similarity	0.6129	NPC296437
Remote Similarity	0.609	NPC470266
Remote Similarity	0.608	NPC473585
Remote Similarity	0.6076	NPC476520
Remote Similarity	0.6058	NPC163105
Remote Similarity	0.6025	NPC244700
Remote Similarity	0.5975	NPC217656
Remote Similarity	0.5952	NPC472832
Remote Similarity	0.5952	NPC18308
Remote Similarity	0.5944	NPC265111
Remote Similarity	0.5887	NPC329046
Remote Similarity	0.5868	NPC472833
Remote Similarity	0.5839	NPC75844
Remote Similarity	0.5761	NPC472289
Remote Similarity	0.5677	NPC471311
Remote Similarity	0.5677	NPC471313
Remote Similarity	0.5611	NPC477119
Remote Similarity	0.56	NPC477975

Drug Structure

NPD4763 OpenBabel08211705272D 28 32 0 0 1 0 0 0 0 0999 V2000 1.6059 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6059 -0.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 -3.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 -2.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 -1.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 -2.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 -0.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 -2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 2.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3377 2.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 0.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 2.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 1.2211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4841 2.8941 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5912 2.4942 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.8176 -3.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 1.6694 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0147 -4.1722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 -1.3907 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 -2.4088 -2.3179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 -1.3907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6206 -4.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6206 -5.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 23 1 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 26 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 3 0 0 0 19 27 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 20 26 1 0 0 0 0 27 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000680
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	130918
ChEBI
CAS Number

Drug Properties

Molecular Weight	369.25
ALogP	-0.3471
MLogP	3.11
XLogP	3.082
HDA	6
HBD	1
Rotatable Bonds	6
TPSA	64.85
RO5 Violation	0