Ligand id: 6912

Name: ibrutinib

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Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 99.16
Molecular weight 440.2
XLogP 4.12
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Immunopharmacology Comments
Ibrutinib inhibits BTK-mediated regulation of critical B cell pro-survival mechanisms, leading to decreased B cell activity and increased B cell apoptosis. This mechanism is exploited clinically for the treatment of B cell malignancies and to manage chronic GvHD.
Immunopharmacology Disease
Disease X-Refs Comment References
Graft versus host disease Approved drug for chronic GvHD.
Chronic lymphocytic leukemia Disease Ontology: DOID:1040
OMIM: 151400
Orphanet: ORPHA67038
Approved drug for CLL.
Mantle cell lymphoma Disease Ontology: DOID:0050746
Orphanet: ORPHA52416
Approved drug for MCL.
Waldenstrom macroglobulinemia Disease Ontology: DOID:0050747
OMIM: 153600
Orphanet: ORPHA33226
Approved drug for WM.