A series of 2-thienylidene substituted 3-oxo-2,3-dihydrobenzofuran-7-carboxamide derivatives was synthesized to investigate the structure-activity relationship for inhibiting PARP1 enzyme activity. These efforts led to the identification of several compounds with PARP1 IC50s in the range of 0.07 ± 0.01 µM and 0.55 ± 0.01 µM. Molecular docking studies revealed key hydrogen bond interactions and a direction for further optimization to improve biochemical potency, PARP homolog selectivity, cell-based potency, and other physicochemical properties.

Design and synthesis of 2-thienylidene substituted 3-oxo-2,3-dihydrobenzofuran-7-carboxamide derivatives as poly(ADP-ribose) polymerase inhibitors

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ACS Fall 2022

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