| 1574402-14-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• CAS: 1574402-14-4
• 化学式: C₁₆H₈BrCl₂NO₂
• 分子量: 397.055
• InChiKey: XEGQPIOZXHWOIB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.21
• 重原子数：
  22.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  39.07
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2-吲哚酮 、 以86%的产率得到3-[5-bromo-1-(2,6-dichlorobenzoyl)-1H-indol-3-ylmethylene]-1,3-dihydroindol-2-one
  参考文献：
  名称：

  Structural optimization of indole based compounds for highly promising anti-cancer activities: Structure activity relationship studies and identification of lead molecules

  摘要：

  Based on the anti-cancer data of previous compounds, 27 more compounds were synthesized and subjected to anti-cancer screening. Compounds were tested over 60 human tumor cell lines of different types of cancer. As per the data available, some compounds exhibited appreciable anti-cancer properties over certain cell lines with their GI(50) in nM range. With the help of UV-vis spectral studies, enzyme immunoassay and molecular modeling studies, dihydrofolate reductase was found to be the probable cellular target of the compounds under present investigation.(C) 2014 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.12.047