Ligand id: 7790

Name: alisertib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 105.93
Molecular weight 518.12
XLogP 4.71
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Görgün G, Calabrese E, Hideshima T, Ecsedy J, Perrone G, Mani M, Ikeda H, Bianchi G, Hu Y, Cirstea D et al.. (2010)
A novel Aurora-A kinase inhibitor MLN8237 induces cytotoxicity and cell-cycle arrest in multiple myeloma.
Blood, 115 (25): 5202-13. [PMID:20382844]
2. Pollard JR, Mortimore M. (2009)
Discovery and development of aurora kinase inhibitors as anticancer agents.
J. Med. Chem., 52 (9): 2629-51. [PMID:19320489]
3. Sloane DA, Trikic MZ, Chu ML, Lamers MB, Mason CS, Mueller I, Savory WJ, Williams DH, Eyers PA. (2010)
Drug-resistant aurora A mutants for cellular target validation of the small molecule kinase inhibitors MLN8054 and MLN8237.
ACS Chem. Biol., 5 (6): 563-76. [PMID:20426425]