5-[(3-Ethoxycarbonylphenyl)(hydroxyimino)methyl]-2-(decyloxy)benzenepropanoic acid, ethyl ester | 117444-37-8

• 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: 5-[(3-Ethoxycarbonylphenyl)(hydroxyimino)methyl]-2-(decyloxy)benzenepropanoic acid, ethyl ester
• 英文别名: ethyl 3-[C-[4-decoxy-3-(3-ethoxy-3-oxopropyl)phenyl]-N-hydroxycarbonimidoyl]benzoate
• CAS: 117444-37-8
• 化学式: C₃₁H₄₃NO₆
• 分子量: 525.686
• InChiKey: PLKYJFFBCPQGBB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.7
• 重原子数：
  38
• 可旋转键数：
  20
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  94.4
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  5-[(3-Ethoxycarbonylphenyl)(hydroxyimino)methyl]-2-(decyloxy)benzenepropanoic acid, ethyl ester 在 lithium hydroxide 作用下， 以 水 、 丙酮 为溶剂， 生成 5-<(3-carboxyphenyl)(hydroxyimino)methyl>-2-(decyloxy)benzenepropanoic acid
  参考文献：
  名称：

  Benzophenone dicarboxylic acid antagonists of leukotriene B4. 1. Structure-activity relationships of the benzophenone nucleus

  摘要：

  A series of lipophilic benzophenone dicarboxylic acid derivatives was prepared which inhibited the binding of the potent chemotaxin leukotriene B4 to its receptor(s) on intact human neutrophils. With a radioligand-binding assay as a measure of receptor affinity, a structure-activity relationship for this series was investigated. Both acidic residues were required for receptor-binding activity. The relative orientation of the two acidic groups was important for optimal binding. Replacement of the carbonyl group of the benzophenone with a variety of polar and nonpolar linking groups led to only small changes in binding affinity, indicating the linking group may not be involved in receptor recognition. Further structure-activity relationships within this series are reported in an accompanying paper.

  DOI：

  10.1021/jm00172a019
• 作为产物：
  描述：

  ethyl 5-(3-carbethoxybenzoyl)-2-(decyloxy)benzenepropanoate 在 盐酸羟胺 作用下， 以 吡啶 、 乙酸乙酯 为溶剂， 生成 5-[(3-Ethoxycarbonylphenyl)(hydroxyimino)methyl]-2-(decyloxy)benzenepropanoic acid, ethyl ester
  参考文献：
  名称：

  Intermediates for leukotriene antagonists

  摘要：

  本发明提供了苯并衍生物，其为白三烯拮抗剂，还提供了这些衍生物的配方、用于制备这些衍生物的中间体以及使用这些衍生物治疗白三烯过度释放引起的病症的方法。

  公开号：

  US04992576A1

文献信息

• Leukotriene antagonists
  申请人：Eli Lilly and Company

  公开号：US05171882A1

  公开（公告）日：1992-12-15

  This invention provides benzene derivatives which are leukotriene antagonists, formulations of those derivatives, intermediates for preparing the derivatives, and a method of using those derivatives for the treatment of conditions characterized by an excessive release of leukotrienes.

  该发明提供了苯衍生物，它们是白三烯拮抗剂，这些衍生物的配方，用于制备这些衍生物的中间体，以及使用这些衍生物治疗白三烯过度释放引起的疾病的方法。