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

Classification
Compound class Synthetic organic
IUPAC Name
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
International Nonproprietary Names
INN number INN
10150 acalabrutinib
Synonyms
ACP-196 | Example 6 [US20140155385 A1] [1]
Database Links
CAS Registry No. 1420477-60-6 (source: INN record)
PubChem CID 71226662
Search Google for chemical match using the InChIKey WDENQIQQYWYTPO-IBGZPJMESA-N
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Comments
Acalabrutinib is an orally available second-generation, selective and irreversible inhibitor of Bruton tyrosine kinase (BTK) [3], being investigated for its potential antineoplastic activity (in multiple haematologic malignancies and solid tumours), as well as a potential therapy for rheumatoid arthritis. Acalabrutinib covalently bonds to Cysteine-481 in BTK.