2-<<5-<4-<(2-quinolinylthio)methyl>phenyl>-2H-tetrazol-2-yl>methyl>benzoic acid | 138631-39-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-<<5-<4-<(2-quinolinylthio)methyl>phenyl>-2H-tetrazol-2-yl>methyl>benzoic acid
• 英文别名: 2-[[5-[4-(Quinolin-2-ylsulfanylmethyl)phenyl]tetrazol-2-yl]methyl]benzoic acid
• CAS: 138631-39-7
• 化学式: C₂₅H₁₉N₅O₂S
• 分子量: 453.524
• InChiKey: BKXMGNFRFQUWKU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  33
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  119
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-溴甲基苯甲酸甲酯 在 盐酸 、 sodium hydroxide 、 potassium carbonate 、 caesium carbonate 、 potassium iodide 作用下， 以 四氢呋喃 、 甲醇 、 丁酮 为溶剂， 反应 24.0h， 生成 2-<<5-<4-<(2-quinolinylthio)methyl>phenyl>-2H-tetrazol-2-yl>methyl>benzoic acid
  参考文献：
  名称：

  Development of a series of phenyltetrazole leukotriene D4(LTD4) receptor antagonists

  摘要：

  A hypothetical model for receptor binding of leukotriene D4 (LTD4) was deduced from conformational analysis of LTD4 and from the structure-activity relationships (SAR) of known LTD4 receptor antagonists. A new structural series of LTD4 receptor antagonists exemplified by 5-[4-(4-phenylbutoxy)phenyl]-2-[4-(tetrazol-5-yl)butyl]-2H-tetrazole was designed in which a phenyltetrazole moiety was incorporated as a receptor binding equivalent of the triene unit of LTD4. A number of these phenyltetrazoles were prepared and found to possess LTD4 receptor antagonist activity. The structure-activity relationship (SAR) of this series is described.

  DOI：

  10.1021/jm00085a004