alectinib

Ligand id: 7739

Name: alectinib

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 72.36
Molecular weight 482.27
XLogP 4.08
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

References
1. Katayama R, Friboulet L, Koike S, Lockerman EL, Khan TM, Gainor JF, Iafrate AJ, Takeuchi K, Taiji M, Okuno Y et al.. (2014)
Two novel ALK mutations mediate acquired resistance to the next-generation ALK inhibitor alectinib.
Clin. Cancer Res., 20 (22): 5686-96. [PMID:25228534]
2. Kinoshita K, Asoh K, Furuichi N, Ito T, Kawada H, Hara S, Ohwada J, Miyagi T, Kobayashi T, Takanashi K et al.. (2012)
Design and synthesis of a highly selective, orally active and potent anaplastic lymphoma kinase inhibitor (CH5424802).
Bioorg. Med. Chem., 20 (3): 1271-80. [PMID:22225917]
3. Kodama T, Tsukaguchi T, Yoshida M, Kondoh O, Sakamoto H. (2014)
Selective ALK inhibitor alectinib with potent antitumor activity in models of crizotinib resistance.
Cancer Lett., 351 (2): 215-21. [PMID:24887559]
4. Politi K, Gettinger S. (2014)
Perfect ALKemy: optimizing the use of ALK-directed therapies in lung cancer.
Clin. Cancer Res., 20 (22): 5576-8. [PMID:25228532]
5. Sakamoto H, Tsukaguchi T, Hiroshima S, Kodama T, Kobayashi T, Fukami TA, Oikawa N, Tsukuda T, Ishii N, Aoki Y. (2011)
CH5424802, a selective ALK inhibitor capable of blocking the resistant gatekeeper mutant.
Cancer Cell, 19 (5): 679-90. [PMID:21575866]
6. Soda M, Choi YL, Enomoto M, Takada S, Yamashita Y, Ishikawa S, Fujiwara S, Watanabe H, Kurashina K, Hatanaka H et al.. (2007)
Identification of the transforming EML4-ALK fusion gene in non-small-cell lung cancer.
Nature, 448 (7153): 561-6. [PMID:17625570]
7. Takeuchi K, Choi YL, Togashi Y, Soda M, Hatano S, Inamura K, Takada S, Ueno T, Yamashita Y, Satoh Y et al.. (2009)
KIF5B-ALK, a novel fusion oncokinase identified by an immunohistochemistry-based diagnostic system for ALK-positive lung cancer.
Clin. Cancer Res., 15 (9): 3143-9. [PMID:19383809]