ZZL

4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4-D][2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID

Created:	2009-09-22
Last modified:	2011-06-04

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4 entries where ZZL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	25

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Chemical Component Summary
Name	4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4-D][2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID
Systematic Name (OpenEye OEToolkits)	4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
Formula	C₂₅ H₁₅ Cl F₂ N₄ O₂
Molecular Weight	476.862
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc5cccc(F)c5C2=NCc1cnc(nc1c3ccc(Cl)cc23)Nc4ccc(C(=O)O)cc4
SMILES	CACTVS	3.352	OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc1
SMILES	OpenEye OEToolkits	1.6.1	c1cc(c(c(c1)F)C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(cc5)C(=O)O)F
Canonical SMILES	CACTVS	3.352	OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc1
Canonical SMILES	OpenEye OEToolkits	1.6.1	c1cc(c(c(c1)F)C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(cc5)C(=O)O)F
InChI	InChI	1.03	InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
InChIKey	InChI	1.03	HHFBDROWDBDFBR-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB13061
Name	MLN8054
Groups	investigational
Description	MLN8054 has been used in trials studying the treatment of Colon Neoplasm, Breast Neoplasm, Bladder Neoplasm, Pancreatic Neoplasm, and Advanced Malignancies.
Synonyms	MLN8054 MLN8054 sodium
Categories	Heterocyclic Compounds, Fused-Ring Protein Kinase Inhibitors
CAS number	869363-13-3

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Aurora kinase A	MDRSKENCISGPVKATAPVGGPKRVLVTQQFPCQNPLPVNSGQAQRVLCP...	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