| 1334510-61-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• CAS: 1334510-61-0
• 化学式: C₂₀H₁₆F₃N₅O₄
• 分子量: 447.373
• InChiKey: KZIUOQGIXAVWBJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.92
• 重原子数：
  32.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  122.73
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  在 potassium tert-butylate 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  I. Novel HCV NS5B polymerase inhibitors: Discovery of indole 2-carboxylic acids with C3-heterocycles

  摘要：

  SAR development of indole-based palm site inhibitors of HCV NS5B polymerase exemplified by initial indole lead 1 (NS5B IC(50) = 0.9 mu M, replicon EC(50) > 100 mu M) is described. Structure-based drug design led to the incorporation of novel heterocyclic moieties at the indole C3-position which formed a bidentate interaction with the protein backbone. SAR development resulted in leads 7q (NS5B IC(50) = 0.032 mu M, replicon EC(50) = 1.4 mu M) and 7r (NS5B IC(50) = 0.017 mu M, replicon EC(50) = 0.3 mu M) with improved enzyme and replicon activity. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.07.021
• 作为产物：
  描述：

  在 sodium methylate 作用下， 以 甲醇 为溶剂， 生成
  参考文献：
  名称：

  I. Novel HCV NS5B polymerase inhibitors: Discovery of indole 2-carboxylic acids with C3-heterocycles

  摘要：

  SAR development of indole-based palm site inhibitors of HCV NS5B polymerase exemplified by initial indole lead 1 (NS5B IC(50) = 0.9 mu M, replicon EC(50) > 100 mu M) is described. Structure-based drug design led to the incorporation of novel heterocyclic moieties at the indole C3-position which formed a bidentate interaction with the protein backbone. SAR development resulted in leads 7q (NS5B IC(50) = 0.032 mu M, replicon EC(50) = 1.4 mu M) and 7r (NS5B IC(50) = 0.017 mu M, replicon EC(50) = 0.3 mu M) with improved enzyme and replicon activity. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.07.021