BI9

2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE

Created:	2008-08-28
Last modified:	2011-06-04

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4 entries where BI9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	18

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Chemical Component Summary
Name	2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE
Systematic Name (OpenEye OEToolkits)	2-[[5-chloro-2-[(2-methoxy-4-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]-N-methyl-benzamide
Formula	C₂₃ H₂₅ Cl N₆ O₃
Molecular Weight	468.936
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC)c1ccccc1Nc2nc(ncc2Cl)Nc4c(OC)cc(N3CCOCC3)cc4
SMILES	CACTVS	3.341	CNC(=O)c1ccccc1Nc2nc(Nc3ccc(cc3OC)N4CCOCC4)ncc2Cl
SMILES	OpenEye OEToolkits	1.5.0	CNC(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCOCC4)Cl
Canonical SMILES	CACTVS	3.341	CNC(=O)c1ccccc1Nc2nc(Nc3ccc(cc3OC)N4CCOCC4)ncc2Cl
Canonical SMILES	OpenEye OEToolkits	1.5.0	CNC(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCOCC4)Cl
InChI	InChI	1.03	InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
InChIKey	InChI	1.03	UYJNQQDJUOUFQJ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07460
Name	2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE
Groups	experimental
Synonyms	2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Focal adhesion kinase 1	MAAAYLDPNLNHTPNSSTKTHLGTGMERSPGAMERVLKVFHYFESNSEPT...	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