4-{5-[3-(Pyridin-2-ylamino)-propoxy]-indol-1-yl}-benzoic acid ethyl ester | 855313-64-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 4-{5-[3-(Pyridin-2-ylamino)-propoxy]-indol-1-yl}-benzoic acid ethyl ester
• CAS: 855313-64-3
• 化学式: C₂₅H₂₅N₃O₃
• 分子量: 415.492
• InChiKey: HDQPQRCCSBUWJA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.08
• 重原子数：
  31.0
• 可旋转键数：
  9.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  65.38
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  4-{5-[3-(Pyridin-2-ylamino)-propoxy]-indol-1-yl}-benzoic acid ethyl ester 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 生成 4-{5-[3-(Pyridin-2-ylamino)-propoxy]-indol-1-yl}-benzoic acid
  参考文献：
  名称：

  Non-peptidic αvβ3 antagonists containing indol-1-yl propionic acids

  摘要：

  We describe the synthesis and structure/activity relationship of RGD mimetics that are potent inhibitors of the integrin alpha(v)beta(3)- Indol-1-yl propionic acids containing a variety of basic moieties at the 5-position, as well as substitutions alpha and beta to the carboxy terminus were synthesized and evaluated. Novel compounds with improved potency have been identified. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.01.028
• 作为产物：
  描述：

  4-溴苯甲酸乙酯 在 palladium on activated charcoal tris(dibenzylideneacetone)dipalladium (0) 、 三丁基膦 、 三叔丁基膦 、 氢气 、 caesium carbonate 、 1,1'-azodicarbonyl-dipiperidine 作用下， 以 四氢呋喃 、 甲醇 、 甲苯 为溶剂， 生成 4-{5-[3-(Pyridin-2-ylamino)-propoxy]-indol-1-yl}-benzoic acid ethyl ester
  参考文献：
  名称：

  Non-peptidic αvβ3 antagonists containing indol-1-yl propionic acids

  摘要：

  We describe the synthesis and structure/activity relationship of RGD mimetics that are potent inhibitors of the integrin alpha(v)beta(3)- Indol-1-yl propionic acids containing a variety of basic moieties at the 5-position, as well as substitutions alpha and beta to the carboxy terminus were synthesized and evaluated. Novel compounds with improved potency have been identified. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.01.028