(E)-1-(2-hydroxy-3,4,5-trimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 英文名称: (E)-1-(2-hydroxy-3,4,5-trimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• 英文别名: 2'-hydroxy-4.3'.4'.5'-tetramethoxy-trans-chalcone；2'-Hydroxy-4.3'.4'.5'-tetramethoxy-trans-chalkon
• 化学式: C₁₉H₂₀O₆
• 分子量: 344.364
• InChiKey: CIQGWGPEFYQICO-JXMROGBWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  25
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  74.2
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  1,2,3,4-四甲氧基苯 在 二硫化碳 、 sodium hydroxide 、 三氯化铝 、 乙醇 作用下， 生成 (E)-1-(2-hydroxy-3,4,5-trimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
  参考文献：
  名称：

  Bargellini; Oliverio, Chemische Berichte, 1942, vol. 75, p. 2083,2086

  摘要：

  DOI：

文献信息

• DARC: Mapping Surface Topography by Ray-Casting for Effective Virtual Screening at Protein Interaction Sites
  作者：Ragul Gowthaman、Sven A. Miller、Steven Rogers、Jittasak Khowsathit、Lan Lan、Nan Bai、David K. Johnson、Chunjing Liu、Liang Xu、Asokan Anbanandam、Jeffrey Aubé、Anuradha Roy、John Karanicolas

  DOI：10.1021/acs.jmedchem.5b00150

  日期：2016.5.12

  Protein-protein interactions represent an exciting and challenging target class for therapeutic intervention using small molecules. Protein interaction sites are often devoid of the deep surface pockets presented by "traditional" drug targets, and crystal structures reveal that inhibitors typically engage these sites using very shallow binding modes. As a consequence, modern virtual screening tools developed to identify inhibitors of traditional drug targets do not perform as well when they are instead deployed at protein interaction sites. To address the need for novel inhibitors of important protein interactions, here we introduce an alternate docking strategy specifically designed for this regime. Our method, termed DARC (Docking Approach using Ray-Casting), matches the topography of a surface pocket "observed" from within the protein to the topography "observed" when viewing a potential ligand from the same vantage point. We applied DARC to carry out a virtual screen against the protein interaction site of human antiapoptotic protein Md-1 and found that four of the top-scoring 21 compounds showed clear inhibition in a biochemical assay. The K-i values for these compounds ranged from 1.2 to 21 mu M, and each had ligand efficiency comparable to promising small-molecule inhibitors of other protein protein interactions. These hit compounds do not resemble the natural (protein) binding partner of Mcl-1, nor do they resemble any known inhibitors of Md-1. Our results thus demonstrate the utility of DARC for identifying novel inhibitors of protein-protein interactions.
• Murti; Rangaswami; Seshadri, Proceedings - Indian Academy of Sciences, Section A, 1948, vol. 28, p. 19,23
  作者：Murti、Rangaswami、Seshadri

  DOI：——

  日期：——
• Bargellini; Oliverio, Chemische Berichte, 1942, vol. 75, p. 2083,2086
  作者：Bargellini、Oliverio

  DOI：——

  日期：——