ibrutinib

Ligand id: 6912

Name: ibrutinib

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 99.16
Molecular weight 440.2
XLogP 4.18
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

References
1. Byrd JC, Furman RR, Coutre SE, Flinn IW, Burger JA, Blum KA, Grant B, Sharman JP, Coleman M, Wierda WG et al.. (2013)
Targeting BTK with ibrutinib in relapsed chronic lymphocytic leukemia.
N. Engl. J. Med.369 (1): 32-42. [PMID:23782158]
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. Lou Y, Owens TD, Kuglstatter A, Kondru RK, Goldstein DM. (2012)
Bruton's tyrosine kinase inhibitors: approaches to potent and selective inhibition, preclinical and clinical evaluation for inflammatory diseases and B cell malignancies.
J. Med. Chem.55 (10): 4539-50. [PMID:22394077]
4. Pan Z, Scheerens H, Li SJ, Schultz BE, Sprengeler PA, Burrill LC, Mendonca RV, Sweeney MD, Scott KC, Grothaus PG et al.. (2007)
Discovery of selective irreversible inhibitors for Bruton's tyrosine kinase.
ChemMedChem2 (1): 58-61. [PMID:17154430]