tert-butyl 4-oxo-4-(5-(5-(4-(thiophen-2-yl)-3-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-3-yl)indolin-1-yl)butanoate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: tert-butyl 4-oxo-4-(5-(5-(4-(thiophen-2-yl)-3-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-3-yl)indolin-1-yl)butanoate
• 英文别名: Tert-butyl 4-oxo-4-[5-[5-[4-thiophen-2-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoate；tert-butyl 4-oxo-4-[5-[5-[4-thiophen-2-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoate
• 化学式: C₂₉H₂₆F₃N₃O₄S
• 分子量: 569.604
• InChiKey: RXSDJIGPVYKIBB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  40
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  114
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-oxo-4-(5-(5-(4-(thiophen-2-yl)-3-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-3-yl)indolin-1-yl)butanoate 在 三氟乙酸 作用下， 生成 4-oxo-4-(5-(5-(4-(thiophen-2-yl)-3-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-3-yl)indolin-1-yl)butanoic acid
  参考文献：
  名称：

  Discovery and characterization of potent and selective 4-oxo-4-(5-(5-phenyl-1,2,4-oxadiazol-3-yl)indolin-1-yl)butanoic acids as S1P1 agonists

  摘要：

  S1P(1) receptor driven lymphopenia has proven utility in the treatment of an array of autoimmune disease states. As a part of our efforts to develop potent and selective S1P(1) receptor agonists, we have identified a novel chemical series of 4-oxo-4-(5-(5-phenyl-1,2,4-oxadiazol-3-yl)indolin-1-yl) butanoic acid S1P(1) receptor agonists. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.110