NPASS drugs

Drug Information

Drug ID:	NPD415
Drug Name:	lomeguatrib
Molecular Formula:	C10H8BrN5OS
Canonical SMILES:	Brc1csc(c1)COc1nc(=N)[nH]c2c1nc[nH]2
Standard InCHI:	InChI=1S/C10H8BrN5OS/c11-5-1-6(18-3-5)2-17-9-7-8(14-4-13-7)15-10(12)16-9/h1,3-4H,2H2,(H3,12,13,14,15,16)
Standard InCHIKey:	JUJPKFNFCWJBCX-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD415

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	1514
0.1-0.2	10985
0.2-0.3	13983
0.3-0.4	2944
0.4-0.5	1331
0.5-0.6	131
0.6-0.7	2
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	0.6164	NPC50511
Remote Similarity	0.6129	NPC113369
Remote Similarity	0.5947	NPC282531
Remote Similarity	0.5871	NPC314557
Remote Similarity	0.5853	NPC103388
Remote Similarity	0.5819	NPC115595
Remote Similarity	0.5813	NPC315715
Remote Similarity	0.5806	NPC8590
Remote Similarity	0.5789	NPC150447
Remote Similarity	0.5685	NPC316756
Remote Similarity	0.5641	NPC469975

Drug Structure

NPD415 OpenBabel08201723122D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.9706 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 0.2976 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 0.0000 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 0.8660 0.5000 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 -2.3554 -0.6160 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 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 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 1.9067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -2.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 3 5 2 0 0 0 0 3 18 1 0 0 0 0 4 13 2 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003543
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	324.96
ALogP	0.5333
MLogP	1.68
XLogP	1.855
HDA	6
HBD	3
Rotatable Bonds	4
TPSA	114.39
RO5 Violation	0