NPASS drugs

Drug Information

Drug ID:	NPD2623
Drug Name:	Bms-387032
Molecular Formula:	C17H24N4O2S2
Canonical SMILES:	OC(=Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C)C1CCNCC1
Standard InCHI:	InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)
Standard InCHIKey:	OUSFTKFNBAZUKL-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2623

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	189
0.1-0.2	20536
0.2-0.3	6773
0.3-0.4	2881
0.4-0.5	465
0.5-0.6	42
0.6-0.7	4
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	0.6555	NPC235866
Remote Similarity	0.6129	NPC110129
Remote Similarity	0.6129	NPC201014
Remote Similarity	0.6064	NPC222391
Remote Similarity	0.5969	NPC34319
Remote Similarity	0.5968	NPC217981
Remote Similarity	0.5904	NPC237219
Remote Similarity	0.5885	NPC256912
Remote Similarity	0.5806	NPC50274

Drug Structure

NPD2623 OpenBabel08211702172D 27 29 0 0 0 0 0 0 0 0999 V2000 1.9503 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6194 -2.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -2.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 -0.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 -0.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 -1.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6582 0.5341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 -3.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 -0.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 1.7601 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 -5.1391 -0.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 -3.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 8 12 2 0 0 0 0 8 19 1 0 0 0 0 9 14 2 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 19 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 21 2 3 0 0 0 15 22 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 18 26 1 0 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000007
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3025986
ChEBI
CAS Number

Drug Properties

Molecular Weight	380.13
ALogP	1.3954
MLogP	2.45
XLogP	2.388
HDA	5
HBD	2
Rotatable Bonds	10
TPSA	137.08
RO5 Violation	0