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Chemical structure of Aurora A inhibitor II

GB40107

Aurora A inhibitor II

Also known as 4-[[2-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]-N-(2-chlorophenyl)benzamide

Potent and selective inhibitor of Aurora A kinase (AurA), with IC50 values to be 4·3 nM (Aurora A) and unusually high selectivity 860 fold against Aurora B; a useful tool compound for investigating the cellular role of Aurora A kinases

ChemicalCAS1158838-43-7MW602.06FormulaC31H29ClFN7O3
CAS number
1158838-43-7
Molecular weight
602.06
Formula
C31H29ClFN7O3
InChIKey
GAAHSFKFIMENOG-UHFFFAOYSA-N
Catalogue number
GB40107
Brand
GLPBIO
Computed properties PubChem CID 42628077 · XLogP 4.2 · TPSA 120 Ų · H-bond donors 3
XLogP
4.2
TPSA
120 Ų
H-bond donors
3
H-bond acceptors
8
Rotatable bonds
8
Heavy atoms
43

SMILES CC(=O)N1CCN(CC1)C(=O)CC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5Cl)F

Computed descriptors from PubChem (CID 42628077), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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