{7-[2-bromo-6-(4-trifluoromethyl-phenylethynyl)-pyridin-4-ylsulfanyl]-indan-4-yloxy}-acetic acid methyl ester | 947740-21-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: {7-[2-bromo-6-(4-trifluoromethyl-phenylethynyl)-pyridin-4-ylsulfanyl]-indan-4-yloxy}-acetic acid methyl ester
• CAS: 947740-21-8
• 化学式: C₂₆H₁₉BrF₃NO₃S
• 分子量: 562.407
• InChiKey: HVAKZPHOQUOFQZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.45
• 重原子数：
  35.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  48.42
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  {7-[2-bromo-6-(4-trifluoromethyl-phenylethynyl)-pyridin-4-ylsulfanyl]-indan-4-yloxy}-acetic acid methyl ester 在 bis-triphenylphosphine-palladium(II) chloride sodium hydroxide 、 copper(l) iodide 、 TEA 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.5h， 生成 {7-[2-(3-morpholin-4-yl-prop-1-ynyl)-6-(4-trifluoromethylphenylethynyl)-pyridin-4-ylsulfanyl]-indan-4-yloxy}-acetic acid
  参考文献：
  名称：

  Design of a partial PPARδ agonist

  摘要：

  Structure based ligand design was used in order to design a partial agonist for the PPAR delta receptor. The maximum activation in the transactivation assay was reduced from 87% to 39%. The crystal structure of the ligand binding domain of the PPAR delta receptor in complex with compound 2 was determined in order to understand the structural changes which gave rise to the decrease in maximum activation. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.05.079
• 作为产物：
  描述：

  (7-thiocyanato-indan-4-yloxy)-acetic acid methyl ester 在 bis-triphenylphosphine-palladium(II) chloride copper(l) iodide 、 1,4-dithio-erythritol 、 TEA 、 sodium carbonate 作用下， 以 水 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 9.0h， 生成 {7-[2-bromo-6-(4-trifluoromethyl-phenylethynyl)-pyridin-4-ylsulfanyl]-indan-4-yloxy}-acetic acid methyl ester
  参考文献：
  名称：

  Design of a partial PPARδ agonist

  摘要：

  Structure based ligand design was used in order to design a partial agonist for the PPAR delta receptor. The maximum activation in the transactivation assay was reduced from 87% to 39%. The crystal structure of the ligand binding domain of the PPAR delta receptor in complex with compound 2 was determined in order to understand the structural changes which gave rise to the decrease in maximum activation. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.05.079