Synthesis, biological evaluation, and molecular docking studies of novel 1,3,4-oxadiazole derivatives possessing benzotriazole moiety as FAK inhibitors with anticancer activity.

A series of 1,3,4-oxadiazole derivatives have been designed and synthesized, and their biological activities were also evaluated for FAK inhibitory activity. Compound 4 possessed the most potent enzyme inhibition activities (IC50=1.2±0.3μM for FAK) and anticancer activities (IC50=5.68μg/ml for MCF-7 and IC50=10.21μg/ml for HT29). Structure–activity relationship was also analysed to provide more pharmacophore understanding that could be used to design new agents with more potent FAK inhibitory activity. Docking simulation was performed to explore the binding model of compound 4 with FAK.