9IP

N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE

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

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1 entries where 9IP is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	19

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Chemical Component Summary
Name	N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE
Systematic Name (OpenEye OEToolkits)	N'-[[3-(5-methoxypyridin-3-yl)phenyl]methyl]pyridine-2,3-diamine
Formula	C₁₈ H₁₈ N₄ O
Molecular Weight	306.362
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(c1cc(cnc1)c2cccc(c2)CNc3cccnc3N)C
SMILES	CACTVS	3.341	COc1cncc(c1)c2cccc(CNc3cccnc3N)c2
SMILES	OpenEye OEToolkits	1.5.0	COc1cc(cnc1)c2cccc(c2)CNc3cccnc3N
Canonical SMILES	CACTVS	3.341	COc1cncc(c1)c2cccc(CNc3cccnc3N)c2
Canonical SMILES	OpenEye OEToolkits	1.5.0	COc1cc(cnc1)c2cccc(c2)CNc3cccnc3N
InChI	InChI	1.03	InChI=1S/C18H18N4O/c1-23-16-9-15(11-20-12-16)14-5-2-4-13(8-14)10-22-17-6-3-7-21-18(17)19/h2-9,11-12,22H,10H2,1H3,(H2,19,21)
InChIKey	InChI	1.03	PGAWZMRRCVSRIM-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07303
Name	N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE
Groups	experimental
Synonyms	N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]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