Abstract
N-(3-((1-(3-Bromo-4-fluorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4(5H) -yl)methyl)phenyl)but‑3-enamide, as a potential SHP2 inhibitor, was synthesized via an eight-step reaction, and its structure was characterized by spectroscopy. The single crystal structure of the compound was determined by X-ray diffraction, and density functional theory (DFT) was used to calculate the optimal structure of the target molecule, which was in agreement with the crystal structure as determined by single-crystal diffraction. The molecular electrostatic potentials and frontier molecular orbitals were analyzed using the B3LYP/6–311+G(2d, p) method. In addition, Hirshfeld surface analysis, molecular docking, and anticancer activity studies were performed on the title compound. The results showed that the title compound had a good inhibitory activity against SHP2.
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