| 1025402-14-5

• 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: 1025402-14-5
• 化学式: C₁₇H₁₃F₆NO₆
• 分子量: 441.284
• InChiKey: DNXORZPBCQMACP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.69
• 重原子数：
  30.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  83.95
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  在 sodium hydroxide 作用下， 生成 5,8-bis(2,2,2-trifluoroethoxy)quinoline-6,7-dicarboxylic acid
  参考文献：
  名称：

  Structure–activity relationships and pharmacokinetic parameters of quinoline acylsulfonamides as potent and selective antagonists of the EP4 receptor

  摘要：

  A new series of EP4 antagonists based on a quinoline acylsulfonamide scaffold have been identified as part of our ongoing efforts to develop treatments for chronic inflammation. These compounds show subnanomolar intrinsic binding potency towards the EP4 receptor, and excellent selectivity towards other prostanoid receptors. Acceptable pharmacokinetic profiles have also been demonstrated across a series of preclinical species. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.103
• 作为产物：
  描述：

  5,8-二羟基喹啉-6,7-二甲酸甲酯 、 alkaline earth salt of/the/ methylsulfuric acid 在 potassium carbonate 作用下， 生成
  参考文献：
  名称：

  Structure–activity relationships and pharmacokinetic parameters of quinoline acylsulfonamides as potent and selective antagonists of the EP4 receptor

  摘要：

  A new series of EP4 antagonists based on a quinoline acylsulfonamide scaffold have been identified as part of our ongoing efforts to develop treatments for chronic inflammation. These compounds show subnanomolar intrinsic binding potency towards the EP4 receptor, and excellent selectivity towards other prostanoid receptors. Acceptable pharmacokinetic profiles have also been demonstrated across a series of preclinical species. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.103