首页> 中文期刊> 《结构化学》 >Synthesis, Crystal Structure, Antitumor Activities and Docking Study of 1-(2-(1H-Indol-3-yl)ethyl)-3-(2-methoxyphenyl)urea

Synthesis, Crystal Structure, Antitumor Activities and Docking Study of 1-(2-(1H-Indol-3-yl)ethyl)-3-(2-methoxyphenyl)urea

         

摘要

The title compound,1-(2-(1H-mdol-3-yl)ethyl)-3-(2-methoxyphenyl)urea (C18H19N3O2,Mr=309.36) has been synthesized,and its structure was characterized by 1H-NMR,13C-NMR,ESI-MS and single-crystal X-ray diffraction.It crystallizes in the monoclinic space group P21/c with a =16.2774(15),b =11.1082(10),c =9.0819(3) (A),β =103.09(9)°,V=1599.5(3)(A)3,Z =4,T =293(2) K,μ(MoKa) =0.086 mm-1,Dc =1.285 g/cm3,F(000) =656 and GOOF =0.981.5973 reflections were measured (7.04≤2θ≤52.04°),and 3143 were unique (Rint=0.0393,Rsigma=0.0546) and used in all calculations.The fmal R=0.0756 (Ⅰ > 2σ(Ⅰ)) and wR=0.1976 (all data).The antitumor activity of the title compound was analyzed by MTT assay.Meanwhile,to rationalize its potencies in the CDK4 target,the title compound was docked into CDK4 protein and the interactions with the active site residues were analyzed.

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  • 来源
    《结构化学》 |2018年第3期|393-399|共7页
  • 作者单位

    Institute of Medicinal Chemistry, School of Pharmaceutical Science,and Key Laboratory of Preclinical Study for New Drugs of Gansu Province, Lanzhou University, Lanzhou 730000, China;

    Institute of Medicinal Chemistry, School of Pharmaceutical Science,and Key Laboratory of Preclinical Study for New Drugs of Gansu Province, Lanzhou University, Lanzhou 730000, China;

    Lanzhou Weihuan Bio-Technology Development Co., Ltd., Lanzhou 730000, China;

    Institute of Medicinal Chemistry, School of Pharmaceutical Science,and Key Laboratory of Preclinical Study for New Drugs of Gansu Province, Lanzhou University, Lanzhou 730000, China;

    Institute of Medicinal Chemistry, School of Pharmaceutical Science,and Key Laboratory of Preclinical Study for New Drugs of Gansu Province, Lanzhou University, Lanzhou 730000, China;

    Institute of Medicinal Chemistry, School of Pharmaceutical Science,and Key Laboratory of Preclinical Study for New Drugs of Gansu Province, Lanzhou University, Lanzhou 730000, China;

    Institute of Medicinal Chemistry, School of Pharmaceutical Science,and Key Laboratory of Preclinical Study for New Drugs of Gansu Province, Lanzhou University, Lanzhou 730000, China;

    Institute of Medicinal Chemistry, School of Pharmaceutical Science,and Key Laboratory of Preclinical Study for New Drugs of Gansu Province, Lanzhou University, Lanzhou 730000, China;

    Institute of Medicinal Chemistry, School of Pharmaceutical Science,and Key Laboratory of Preclinical Study for New Drugs of Gansu Province, Lanzhou University, Lanzhou 730000, China;

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