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2-(3-Bromophenyl)-1-(4-morpholinyl)ethanone belongs to one of morpholine derivatives. In this paper, 2-(3-bromophenyl)-1-(4-morpholinyl)ethanone was synthesized by a two-step synthesis method. In order to determine the structure of the target compound, FT-IR,1H NMR,13C NMR and MS were used for detection. Meanwhile, X-ray diffraction was used to detect the single crystal and obtain the crystal structure data of the target compound. The molecular crystal structure was compared with that determined by density functional theory. The frontier molecular orbitals and molecular electrostatic potential energy were used to further study the physical properties of the compounds. [ABSTRACT FROM AUTHOR]

A new triazoline-quinazolinone compound, 1-cyclopropyl-3-(3-((1-(2- methoxyphenyl)-5-oxo-[1, 2, 4]triazolo[4,3-a]quinazoline-4(5H)-yl)methyl)phenylurea, was attained by nine steps and selected the method of inverse synthetic analysis. Meanwhile, the structure of the title compound was not only certified by MS, 1H NMR, FT-IR, and 13C NMR spectroscopy, but the compound's single crystal was measured by X-ray diffraction. The optimized molecular crystal structure was ulteriorly determined using density functional theory (DFT), and it was compared with the value of X-ray diffraction. Furthermore, through more deeply studies by means of the molecular electrostatic potential and frontier molecular orbitals (FMOs) of compound 1, more physicochemical properties were investigated. [ABSTRACT FROM AUTHOR]

(E)-3-(2-chlorobenzyl)-2-(propan-2-ylidenehydrazineylidene)-2,3-dihydroquinazolin-4(1H)-one is an organic intermediate. The structure of the target compound was confirmed using 1H NMR, 13C NMR, HRMS and FT-IR spectroscopy. The precise structure of (E)-3-(2-chlorobenzyl)-2-(propan-2-ylidenehydrazineylidene)-2,3-dihydroquinazolin-4(1H)-one was analyzed using single-crystal X-ray diffraction. Furthermore, the crystal structure of the title compound was optimized via DFT calculations, and the optimized structure was compared with the crystal structure after single-crystal X-ray diffraction. The results showed that the crystal structures determined via single crystal X-ray diffraction and DFT calculations were consistent with each other. Additionally, the molecular electrostatic potential and frontier molecular orbitals of the title compound were further studied using DFT calculations. [ABSTRACT FROM AUTHOR]

A novel series of triazoloquinazolinone derivatives were designed, synthesised, and evaluated for their in vitro biological activities against the SHP2 protein. Moreover, some compounds were evaluated against A375 cells. The results revealed that target compounds possessed moderate to excellent inhibitory activity against SHP2 protein, whereas compounds 12f, 12l, 12j, 17e, and 17f have strong antiproliferative activity on A375 cells. The compound 12l showed remarkable cytotoxicity against A375 cells and a strong inhibitory effect against SHP2 protein when compared with SHP244. The structure-activity relationships (SARs) indicated that electron-donating groups (EDGs) on phenyl rings are beneficial for improving the antitumor activity; compounds with a hydroxyl substituent at the 2-position of phenyl ring exhibited superior activities than compounds with a substituent at the 4-position. In addition, compound 12l displayed improved physicochemical properties as well as metabolic stability compared to SHP244. Our efforts identified 12l as a promising SHP2 protein inhibitor, warranting its further investigation. [ABSTRACT FROM AUTHOR]

In this paper, a novel SHP244 derivative 4‐(2‐chlorobenzyl)‐1‐ (5‐fluoro‐2‐hydroxy‐3‐ [thiomorph‐olinomethyl] phenyl)‐ [1,2,4]triazolo [4,3‐a] quinazolin‐5(4H)‐one was synthesized through five steps. The single crystals were grown in a suitable solvent system (dichloromethane and methanol). Its structure was confirmed by 1H NMR, 13C NMR spectroscopy, ESI‐MS, m/z: 534.12[M‐H] (MS), FT‐IR, and X‐ray single crystal diffraction. The crystal structure of the title compound was optimized by density functional theory (DFT) calculation. The crystal structure after X‐ray single crystal diffraction was compared with the structure optimized by DFT calculation, and the result shows that the two structures are consistent. In order to explore certain physical and chemical properties, the frontier molecular orbital and molecular electrostatic potential of the title compound were analyzed. In addition, the docking of the title compound to the target protein was studied to understand the docking effect of the compound with the target protein. [ABSTRACT FROM AUTHOR]