A5B

alisertib

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is present as a standalone ligand in 1 entries

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Chemical Component Summary
Name	alisertib
Identifiers	4-[[9-chloranyl-7-(2-fluoranyl-6-methoxy-phenyl)-5~{H}-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxy-benzoic acid
Formula	C₂₇ H₂₀ Cl F N₄ O₄
Molecular Weight	518.924
Type	NON-POLYMER
Isomeric SMILES	COc1cccc(c1C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(c(c5)OC)C(=O)O)F
InChI	InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
InChIKey	ZLHFILGSQDJULK-UHFFFAOYSA-N

Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	24

Drug Info: DrugBank

DrugBank ID	DB05220 ?
Name	Alisertib
Groups	investigational
Description	Alisertib is a novel aurora A kinase inhibitor under investigation for the treatment of various forms of cancer.
Synonyms	Alisertib Alisertib sodium
Indication	For the treatment of various forms of cancer.
Categories	Protein Kinase Inhibitors
CAS number	1028486-01-2

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Aurora kinase A	MDRSKENCISGPVKATAPVGGPKRVLVTQQFPCQNPLPVNSGQAQRVLCP...	unknown	inhibitor,regulator

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