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Chemical structure of PARP1-IN-29

GC74078

PARP1-IN-29

Also known as 2-[4-(2-fluoroethoxy)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

PARP1-IN-29 is an orally active PARP-1 inhibitor with an IC50 value of 6·3 nM

ChemicalCAS1567375-93-2MW325.34FormulaC18H16FN3O2
CAS number
1567375-93-2
Molecular weight
325.34
Formula
C18H16FN3O2
InChIKey
DUYPGBKQTGXZRE-UHFFFAOYSA-N
Catalogue number
GC74078
Brand
GLPBIO
Computed properties PubChem CID 76324972 · XLogP 2.4 · TPSA 56.2 Ų · H-bond donors 1
XLogP
2.4
TPSA
56.2 Ų
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
4
Heavy atoms
24

SMILES C1CN2C3=C(C=CC=C3N=C2C4=CC=C(C=C4)OCCF)C(=O)N1

Computed descriptors from PubChem (CID 76324972), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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