acalabrutinib

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Ligands
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

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
Search Google for chemicals with the same backbone	WDENQIQQYWYTPO
Search PubMed clinical trials	acalabrutinib
Search PubMed titles	acalabrutinib
Search PubMed titles/abstracts	acalabrutinib
Search UniChem for chemical match using the InChIKey	WDENQIQQYWYTPO-IBGZPJMESA-N
Search UniChem for chemicals with the same backbone	WDENQIQQYWYTPO

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.

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.