328

4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile

Created:	2008-09-26
Last modified:	2011-06-04

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	12

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Chemical Component Summary
Name	4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile
Systematic Name (OpenEye OEToolkits)	4-[4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl]carbonylbenzonitrile
Formula	C₁₉ H₂₀ N₄ O₂
Molecular Weight	336.388
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1ccc(C#N)cc1)N3CCC(Nc2nccc(OC)c2)CC3
SMILES	CACTVS	3.341	COc1ccnc(NC2CCN(CC2)C(=O)c3ccc(cc3)C#N)c1
SMILES	OpenEye OEToolkits	1.5.0	COc1ccnc(c1)NC2CCN(CC2)C(=O)c3ccc(cc3)C#N
Canonical SMILES	CACTVS	3.341	COc1ccnc(NC2CCN(CC2)C(=O)c3ccc(cc3)C#N)c1
Canonical SMILES	OpenEye OEToolkits	1.5.0	COc1ccnc(c1)NC2CCN(CC2)C(=O)c3ccc(cc3)C#N
InChI	InChI	1.03	InChI=1S/C19H20N4O2/c1-25-17-6-9-21-18(12-17)22-16-7-10-23(11-8-16)19(24)15-4-2-14(13-20)3-5-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22)
InChIKey	InChI	1.03	SZUVGMCKKLJAFX-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07002
Name	4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile
Groups	experimental
Synonyms	4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Nitric oxide synthase, inducible	MACPWKFLFKTKFHQYAMNGEKDINNNVEKAPCATSSPVTQDDLQYHNLS...	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