Alisertib
4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
Molecular Identity
Alisertib
4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
PubChem CID: 24771867
Alisertib is an organic heterotricyclic compound that is 5H-pyrimido[5,4-d][2]benzazepine substituted by (4-carboxy-3-methoxyphenyl)amino, 2-fluoro-6-methoxyphenyl, and chloro groups at positions 2, 7 and 9, respectively. It is an aurora A kinase inhibitor (IC50 = ~1 nM). It has a role as an autophagy inducer, an antineoplastic agent, an apoptosis inducer and an Aurora kinase inhibitor. It is a monomethoxybenzene, a methoxybenzoic acid, an organic heterotricyclic compound, an organochlorine compound, a secondary amino compound and a member of monofluorobenzenes.
2D Structure
Properties
C27H20ClFN4O4
Molecular Formula
518.90
Molecular Weight
g/mol
518.1157
Exact Mass
Da
5
XLogP
Above Lipinski threshold
106
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
9
H-Bond Acceptors
836
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Alisertib1028486-01-2MLN8237MLN-8237MLN 82374-[[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acidT66ES73M18DTXSID301455394-{[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic acidBenzoic acid, 4-((9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido(5,4-d)(2)benzazepin-2-yl)amino)-2-methoxy-alisertibum4-((9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido(5,4-d)(2)benzazepin-2-yl)amino)-2-methoxybenzoic acidRefChem:553984DTXCID4068030Aurora A Kinase Inhibitor MLN8237
Data from PubChem (NCBI)
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