Ligand id: 8912

Name: acalabrutinib

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 118.51
Molecular weight 465.19
XLogP 4.09
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Immunopharmacology Comments
Pharmacological inhibition of BTK prevents the activation of B cells and BTK-mediated activation of downstream survival pathways. This leads to inhibition of the growth of malignant B cells overexpressing BTK.
Immunopharmacology Disease
Disease X-Refs Comment References
Rheumatoid arthritis Disease Ontology: DOID:7148
OMIM: 180300
Phase 2 clinical trial in RA completed (NCT02387762)
B-cell chronic lymphocytic leukemia OMIM: 151400
Orphanet: ORPHA67038
Phase 3 clinical candidate for CLL.
Mantle cell lymphoma Disease Ontology: DOID:0050746
Orphanet: ORPHA52416
Approved drug for MCL patients who have received at least one prior therapy. 4