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Chemical structure of KU 0058948 hydrochloride

GB40254

KU 0058948 hydrochloride

Also known as 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one;hydrochloride

Potent and specific PARP inhibitor (IC50: 3·4 nM for PARP1); KU-0058948 activates transfected extracellular signal-regulated kinase 8 (ERK8) in cells and induces cell cycle arrest and apoptosis of primary myeloid leukemic cells and myeloid leukemic cell lines in vitro

ChemicalCAS2108829-86-1MW416.88FormulaC21H21FN4O2·HCl
CAS number
2108829-86-1
Molecular weight
416.88
Formula
C21H21FN4O2·HCl
InChIKey
GXROJFUSWNEBPH-UHFFFAOYSA-N
Catalogue number
GB40254
Brand
GLPBIO
Computed properties PubChem CID 91826495 · TPSA 73.8 Ų · H-bond donors 3 · H-bond acceptors 5
TPSA
73.8 Ų
H-bond donors
3
H-bond acceptors
5
Rotatable bonds
3
Heavy atoms
29

SMILES C1CNCCN(C1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)F.Cl

Computed descriptors from PubChem (CID 91826495), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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