acalabrutinib

Ligand id: 8912

Name: acalabrutinib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 118.51
Molecular weight 465.19
XLogP 3.58
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

References
1. Barf TA, Jans CGJM, Man PADeA, Oubrie AA, Raaijmakers HCA, Rewinkel JBM, Sterrenburg J-G, Wijkmans JCHM. (2014)
4-imidazopyridazin-1-yl-benzamides and 4-imidazotriazin-1-yl-benzamides as btk inhibitors.
Patent number: US20140155385 A1. Assignee: Barf TA, Jans CGJM, Man PADeA, Oubrie AA, Raaijmakers HCA, Rewinkel JBM, Sterrenburg J-G, Wijkmans JCHM. Priority date: 19/07/2011. Publication date: 05/06/2014.
2. Byrd JC, Harrington B, O'Brien S, Jones JA, Schuh A, Devereux S, Chaves J, Wierda WG, Awan FT, Brown JR et al.. (2015)
Acalabrutinib (ACP-196) in Relapsed Chronic Lymphocytic Leukemia.
N. Engl. J. Med.,  [Epub ahead of print]. [PMID:26641137]
3. Wu J, Zhang M, Liu D. (2016)
Acalabrutinib (ACP-196): a selective second-generation BTK inhibitor.
J Hematol Oncol9: 21. [PMID:26957112]