N-tert-butyl-1-(4-(6,8-dioxo-5,9-bis(2,2,2-trifluoroethoxy)-6H-pyrrolo[3,4-g]quinolin-7(8H)-yl)-3-methylphenyl)methanesulfonamide | 1025402-42-9

• 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
• 英文名称: N-tert-butyl-1-(4-(6,8-dioxo-5,9-bis(2,2,2-trifluoroethoxy)-6H-pyrrolo[3,4-g]quinolin-7(8H)-yl)-3-methylphenyl)methanesulfonamide
• CAS: 1025402-42-9
• 化学式: C₂₇H₂₅F₆N₃O₆S
• 分子量: 633.568
• InChiKey: MCYJLJCICYPTEK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.44
• 重原子数：
  43.0
• 可旋转键数：
  8.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  114.9
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  N-tert-butyl-1-(4-(6,8-dioxo-5,9-bis(2,2,2-trifluoroethoxy)-6H-pyrrolo[3,4-g]quinolin-7(8H)-yl)-3-methylphenyl)methanesulfonamide 在 sodium tetrahydroborate 、 三乙基硅烷 、 三氟乙酸 作用下， 生成 1-{3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-6,8-dihydro-7H-pyrrolo[3,4-g]quinolin-7-yl]phenyl}methanesulfonamide 、 1-{3-methyl-4-[8-oxo-5,9-bis(2,2,2-trifluoroethoxy)-6,8-dihydro-7H-pyrrolo[3,4-g]quinolin-7-yl]phenyl}methanesulfonamide
  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：

  1-(4-amino-3-methylphenyl)-N-tert-butylmethanesulfonamide 、 5,9-bis(2,2,2-trifluoroethoxy)furo[3,4-g]quinoline-6,8-dione 在 溶剂黄146 作用下， 生成 N-tert-butyl-1-(4-(6,8-dioxo-5,9-bis(2,2,2-trifluoroethoxy)-6H-pyrrolo[3,4-g]quinolin-7(8H)-yl)-3-methylphenyl)methanesulfonamide
  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