IP7

N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE

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

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1 entries where IP7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	29

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Chemical Component Summary
Name	N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE
Systematic Name (OpenEye OEToolkits)	N'-[[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)phenyl]methyl]pyridine-2,3-diamine
Formula	C₂₆ H₂₃ N₅ O
Molecular Weight	421.494
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1ccccc1COc4ccc(c2ccc3c(c2)ncc3)cc4CNc5cccnc5N
SMILES	CACTVS	3.341	Nc1ncccc1NCc2cc(ccc2OCc3ccccn3)c4ccc5cc[nH]c5c4
SMILES	OpenEye OEToolkits	1.5.0	c1ccnc(c1)COc2ccc(cc2CNc3cccnc3N)c4ccc5cc[nH]c5c4
Canonical SMILES	CACTVS	3.341	Nc1ncccc1NCc2cc(ccc2OCc3ccccn3)c4ccc5cc[nH]c5c4
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccnc(c1)COc2ccc(cc2CNc3cccnc3N)c4ccc5cc[nH]c5c4
InChI	InChI	1.03	InChI=1S/C26H23N5O/c27-26-23(5-3-12-30-26)31-16-21-14-19(20-7-6-18-10-13-29-24(18)15-20)8-9-25(21)32-17-22-4-1-2-11-28-22/h1-15,29,31H,16-17H2,(H2,27,30)
InChIKey	InChI	1.03	KMBPJSHPAXOXBT-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07994
Name	N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE
Groups	experimental
Synonyms	N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)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