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Chemical structure of PARP-1-IN-3

GC73272

PARP-1-IN-3

Also known as 2-[[3-[(4-bromobenzoyl)amino]phenyl]methoxy]benzamide

PARP-1-IN-3, a benzamide derivative, is a potent PARP-1 inhibitor with IC50 values of 0·25 nM and 2·34 nM for PARP-1 and PARP-2, respectively

ChemicalCAS2976342-33-1MW425.28FormulaC21H17BrN2O3
CAS number
2976342-33-1
Molecular weight
425.28
Formula
C21H17BrN2O3
Solubility
DMSO ： 125 mg/mL (293·92 mM; Need ultrasonic)
InChIKey
VYGPONYCLGMRIN-UHFFFAOYSA-N
Catalogue number
GC73272
Brand
GLPBIO
Computed properties PubChem CID 168355539 · XLogP 3.8 · TPSA 81.4 Ų · H-bond donors 2
XLogP
3.8
TPSA
81.4 Ų
H-bond donors
2
H-bond acceptors
3
Rotatable bonds
6
Heavy atoms
27

SMILES C1=CC=C(C(=C1)C(=O)N)OCC2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3)Br

Computed descriptors from PubChem (CID 168355539), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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