3-methyl-4-(quinoxalin-2-ylamino)benzoic acid | 875153-04-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 3-methyl-4-(quinoxalin-2-ylamino)benzoic acid
• CAS: 875153-04-1
• 化学式: C₁₆H₁₃N₃O₂
• 分子量: 279.298
• InChiKey: FDDJDUJEZFWCRM-UHFFFAOYSA-N

物化性质

• 沸点：
  487.0±45.0 °C(Predicted)
• 密度：
  1.363±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.38
• 重原子数：
  21.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  75.11
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  3-methyl-4-(quinoxalin-2-ylamino)benzoic acid 、 芴甲氧羰酰基-6-氨基己酸 、 alkaline earth salt of/the/ methylsulfuric acid 生成 (S)-3-(6-(3-methyl-4-(quinoxalin-2-ylamino)benzamido)hexanamido)-4-oxobutanoic acid
  参考文献：
  名称：

  Tethering identifies fragment that yields potent inhibitors of human caspase-1

  摘要：

  Disulfide Tethering was applied to the active site of human caspase-1, resulting in the discovery of a novel, tricyclic molecular fragment that selectively binds in S4. This fragment was developed into a class of potent inhibitors of human caspase-1. Several key analogues determined the optimal distance of the tricycle from the catalytic residues, the relative importance of various features of the tricycle, and the importance of the linker.

  DOI：

  10.1016/j.bmcl.2005.10.048
• 作为产物：
  描述：

  (S)-3-((S)-2-{(S)-3-Methyl-2-[4-(quinoxalin-2-ylamino)-benzoylamino]-butyrylamino}-propionylamino)-4-oxo-butyric acid 、 4-氨基-3-甲基苯甲酸 在 盐酸 作用下， 反应 1.0h， 以56%的产率得到3-methyl-4-(quinoxalin-2-ylamino)benzoic acid
  参考文献：
  名称：

  Tethering identifies fragment that yields potent inhibitors of human caspase-1

  摘要：

  Disulfide Tethering was applied to the active site of human caspase-1, resulting in the discovery of a novel, tricyclic molecular fragment that selectively binds in S4. This fragment was developed into a class of potent inhibitors of human caspase-1. Several key analogues determined the optimal distance of the tricycle from the catalytic residues, the relative importance of various features of the tricycle, and the importance of the linker.

  DOI：

  10.1016/j.bmcl.2005.10.048