Acalabrutinib
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
Molecular Identity
Acalabrutinib
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID: 71226662
Acalabrutinib is a member of the class of imidazopyrazines that is imidazo[1,5-a]pyrazine substituted by 4-(pyridin-2-ylcarbamoyl)phenyl, (2S)-1-(but-2-ynoyl)pyrrolidin-2-yl, and amino groups at positions 1, 3 and 8, respectively. It is an irreversible second-generation Bruton's tyrosine kinase (BTK) inhibitor that is approved by the FDA for the treatment of adult patients with mantle cell lymphoma (MCL) who have received at least one prior therapy. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a secondary carboxamide, a tertiary carboxamide, a member of benzamides, a member of pyridines, an aromatic amine, an imidazopyrazine, a pyrrolidinecarboxamide and a ynone.
2D Structure
Properties
C26H23N7O2
Molecular Formula
465.50
Molecular Weight
g/mol
465.1913
Exact Mass
Da
3
XLogP
Drug-like (Lipinski: < 5)
119
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
6
H-Bond Acceptors
845
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Acalabrutinib1420477-60-6ACP-196acalabrutinibumI42748ELQW4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamideBenzamide, 4-[8-amino-3-[(2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl]imidazo[1,5-a]pyrazin-1-yl]-N-2-pyridinyl-CHEBI:167707DTXSID4010262094-{8-amino-3-[(2S)-1-(but-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamideBenzamide, 4-(8-amino-3-((2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl)imidazo(1,5-a)pyrazin-1-yl)-N-2-pyridinyl-4-[8-Amino-3-[(2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl]imidazo[1,5-a]pyrazin-1-yl]-N-2-pyridinylbenzamide4-(8-Amino-3-((2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl)imidazo(1,5-a)pyrazin-1-yl)-N-2-pyridinylbenzamide4-(8-amino-3-((2S)-1-(but-2-ynoyl)pyrrolidin-2-yl)imidazo(1,5-a)pyrazin-1-yl)-N-(pyridin-2-yl)benzamide4-(8-amino-3-((2S)-1-but-2-ynoylpyrrolidin-2-yl)imidazo(1,5-a)pyrazin-1-yl)-N-pyridin-2-ylbenzamide
Data from PubChem (NCBI)
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