Ligand id: 4903

Name: crizotinib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 77.99
Molecular weight 449.12
XLogP 2.83
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Cui JJ, Tran-Dubé M, Shen H, Nambu M, Kung PP, Pairish M, Jia L, Meng J, Funk L, Botrous I et al.. (2011)
Structure based drug design of crizotinib (PF-02341066), a potent and selective dual inhibitor of mesenchymal-epithelial transition factor (c-MET) kinase and anaplastic lymphoma kinase (ALK).
J. Med. Chem., 54 (18): 6342-63. [PMID:21812414]
2. Davis MI, Hunt JP, Herrgard S, Ciceri P, Wodicka LM, Pallares G, Hocker M, Treiber DK, Zarrinkar PP. (2011)
Comprehensive analysis of kinase inhibitor selectivity.
Nat. Biotechnol., 29 (11): 1046-51. [PMID:22037378]
3. Gerber DE, Minna JD. (2010)
ALK inhibition for non-small cell lung cancer: from discovery to therapy in record time.
Cancer Cell, 18 (6): 548-51. [PMID:21156280]
4. Huber KV, Salah E, Radic B, Gridling M, Elkins JM, Stukalov A, Jemth AS, Göktürk C, Sanjiv K, Strömberg K et al.. (2014)
Stereospecific targeting of MTH1 by (S)-crizotinib as an anticancer strategy.
Nature, 508 (7495): 222-7. [PMID:24695225]
5. Slavish PJ, Price JE, Jiang Q, Cui X, Morris SW, Webb TR. (2011)
Synthesis of an aryloxy oxo pyrimidinone library that displays ALK-selective inhibition.
Bioorg. Med. Chem. Lett., 21 (15): 4592-6. [PMID:21708465]
6. Wodicka LM, Ciceri P, Davis MI, Hunt JP, Floyd M, Salerno S, Hua XH, Ford JM, Armstrong RC, Zarrinkar PP et al.. (2010)
Activation state-dependent binding of small molecule kinase inhibitors: structural insights from biochemistry.
Chem. Biol., 17 (11): 1241-9. [PMID:21095574]
7. Zou HY, Li Q, Lee JH, Arango ME, McDonnell SR, Yamazaki S, Koudriakova TB, Alton G, Cui JJ, Kung PP et al.. (2007)
An orally available small-molecule inhibitor of c-Met, PF-2341066, exhibits cytoreductive antitumor efficacy through antiproliferative and antiangiogenic mechanisms.
Cancer Res., 67 (9): 4408-17. [PMID:17483355]