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Chemical structure of ACP-5862

GC39541

ACP-5862

Also known as 4-[8-amino-3-[4-(but-2-ynoylamino)butanoyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

ACP-5862 is a major active, circulating, pyrrolidine ring-opened metabolite of Acalabrutinib with an IC50 of 5·0 nM for Bruton tyrosine kinase (BTK)· ACP‐5862 is a weak time‐dependent inactivator of CYP3A4 and CYP2C8· Acalabrutinib is an orally active, irreversible, and highly selective BTK inhibitor, with an IC50 of 3 nM and EC50 of 8 nM

ChemicalCAS2230757-47-6MW481.51FormulaC26H23N7O3
CAS number
2230757-47-6
Molecular weight
481.51
Formula
C26H23N7O3
Solubility
DMSO： 250 mg/mL (519·20 mM)
InChIKey
XZAATUBTUPPERZ-UHFFFAOYSA-N
Catalogue number
GC39541
Brand
GLPBIO
Computed properties PubChem CID 135177281 · XLogP 2.8 · TPSA 144 Ų · H-bond donors 3
XLogP
2.8
TPSA
144 Ų
H-bond donors
3
H-bond acceptors
7
Rotatable bonds
8
Heavy atoms
36

SMILES CC#CC(=O)NCCCC(=O)C1=NC(=C2N1C=CN=C2N)C3=CC=C(C=C3)C(=O)NC4=CC=CC=N4

Computed descriptors from PubChem (CID 135177281), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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