| 1338782-40-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• CAS: 1338782-40-3
• 化学式: C₃₅H₃₁F₃N₄O₆
• 分子量: 660.65
• InChiKey: FLYPQYATOLGKKE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.53
• 重原子数：
  48.0
• 可旋转键数：
  9.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  99.31
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  在 水 、 potassium hydroxide 作用下， 以 甲醇 为溶剂， 生成 2-[2-Methoxy-6-[[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]indol-1-yl]methyl]phenoxy]-5-nitrobenzoic acid
  参考文献：
  名称：

  Discovery of inhibitors of plasminogen activator inhibitor-1: Structure–activity study of 5-nitro-2-phenoxybenzoic acid derivatives

  摘要：

  Two novel series of 5-nitro-2-phenoxybenzoic acid derivatives are designed as potent PAI-1 inhibitors using hybridization and conformational restriction strategy in the tiplaxtinin and piperazine chemo types. The lead compounds 5a, 6c, and 6e exhibited potent PAI-1 inhibitory activity and favorable oral bioavailability in the rodents. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.08.031
• 作为产物：
  描述：

  生成
  参考文献：
  名称：

  Discovery of inhibitors of plasminogen activator inhibitor-1: Structure–activity study of 5-nitro-2-phenoxybenzoic acid derivatives

  摘要：

  Two novel series of 5-nitro-2-phenoxybenzoic acid derivatives are designed as potent PAI-1 inhibitors using hybridization and conformational restriction strategy in the tiplaxtinin and piperazine chemo types. The lead compounds 5a, 6c, and 6e exhibited potent PAI-1 inhibitory activity and favorable oral bioavailability in the rodents. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.08.031