8IP

N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE

Created:	2007-01-12
Last modified:	2011-06-04

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	19

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Chemical Component Summary
Name	N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE
Systematic Name (OpenEye OEToolkits)	N'-[(3-pyridin-3-ylphenyl)methyl]pyridine-2,3-diamine
Formula	C₁₇ H₁₆ N₄
Molecular Weight	276.336
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1cccc(c1)c2cccc(c2)CNc3cccnc3N
SMILES	CACTVS	3.341	Nc1ncccc1NCc2cccc(c2)c3cccnc3
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)c2cccnc2)CNc3cccnc3N
Canonical SMILES	CACTVS	3.341	Nc1ncccc1NCc2cccc(c2)c3cccnc3
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)c2cccnc2)CNc3cccnc3N
InChI	InChI	1.03	InChI=1S/C17H16N4/c18-17-16(7-3-9-20-17)21-11-13-4-1-5-14(10-13)15-6-2-8-19-12-15/h1-10,12,21H,11H2,(H2,18,20)
InChIKey	InChI	1.03	NQSBHBFOOVYRNM-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07284
Name	N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE
Groups	experimental
Synonyms	N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Beta-secretase 1	MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEE...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682