5-[(1-Benzoylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione | 1169869-50-4

• 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
• 英文名称: 5-[(1-Benzoylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
• CAS: 1169869-50-4
• 化学式: C₂₀H₁₃N₃O₄
• 分子量: 359.341
• InChiKey: OZFWSCCMUQLBRR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  27
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  97.3
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  巴比妥酸 、 1-苯甲酰吲哚-3-甲醛 以75%的产率得到5-[(1-Benzoylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
  参考文献：
  名称：

  Design, synthesis and anticancer activities of hybrids of indole and barbituric acids—Identification of highly promising leads

  摘要：

  By combining the structural features of indole and barbituric acid, new hybrid molecules were designed and synthesized. Evaluations of these molecules over 60 cell line panel of human cancer cells have identified two molecules with significant anticancer activities. Dockings of two active molecules in the active sites of COX-2, thymidylate synthase and ribonucleotide reductase indicate their strong interactions with these enzymes. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.04.014

文献信息

• Design, synthesis and anticancer activities of hybrids of indole and barbituric acids—Identification of highly promising leads
  作者：Palwinder Singh、Matinder Kaur、Pooja Verma

  DOI：10.1016/j.bmcl.2009.04.014

  日期：2009.6

  By combining the structural features of indole and barbituric acid, new hybrid molecules were designed and synthesized. Evaluations of these molecules over 60 cell line panel of human cancer cells have identified two molecules with significant anticancer activities. Dockings of two active molecules in the active sites of COX-2, thymidylate synthase and ribonucleotide reductase indicate their strong interactions with these enzymes. (C) 2009 Elsevier Ltd. All rights reserved.