ceritinib

Ligand id: 7397

Name: ceritinib

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 113.62
Molecular weight 557.22
XLogP 6.41
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

References
1. Friboulet L, Li N, Katayama R, Lee CC, Gainor JF, Crystal AS, Michellys PY, Awad MM, Yanagitani N, Kim S et al.. (2014)
The ALK inhibitor ceritinib overcomes crizotinib resistance in non-small cell lung cancer.
Cancer Discov,  [Epub ahead of print]. [PMID:24675041]
2. Marsilje TH, Pei W, Chen B, Lu W, Uno T, Jin Y, Jiang T, Kim S, Li N, Warmuth M et al.. (2013)
Synthesis, structure-activity relationships, and in vivo efficacy of the novel potent and selective anaplastic lymphoma kinase (ALK) inhibitor 5-chloro-N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)pyrimidine-2,4-diamine (LDK378) currently in phase 1 and phase 2 clinical trials.
J. Med. Chem.56 (14): 5675-90. [PMID:23742252]
3. Shaw AT, Kim DW, Mehra R, Tan DS, Felip E, Chow LQ, Camidge DR, Vansteenkiste J, Sharma S, De Pas T et al.. (2014)
Ceritinib in ALK-rearranged non-small-cell lung cancer.
N. Engl. J. Med.370 (13): 1189-97. [PMID:24670165]
4. Thomas RK. (2014)
Overcoming drug resistance in ALK-rearranged lung cancer.
N. Engl. J. Med.370 (13): 1250-1. [PMID:24670172]