3-(4-(2-(Dimethylcarbamoyl)-5,7-dimethylbenzo[b]thiophen-3-yl)phenyl)propanoic acid | 1270930-58-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 苯丙酸
• 英文名称: 3-(4-(2-(Dimethylcarbamoyl)-5,7-dimethylbenzo[b]thiophen-3-yl)phenyl)propanoic acid
• 英文别名: 3-[4-[2-(dimethylcarbamoyl)-5,7-dimethyl-1-benzothiophen-3-yl]phenyl]propanoic acid
• CAS: 1270930-58-9
• 化学式: C₂₂H₂₃NO₃S
• 分子量: 381.496
• InChiKey: QLWJDADNAVASIE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  85.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3-chloro-5,7-dimethylbenzo[b]thiophene-2-carbonyl chloride 在 甲醇 、 水 、 palladium diacetate 、 cesium fluoride 、 sodium hydroxide 、 2-二环己膦基-2'-(N,N-二甲胺)-联苯 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 生成 3-(4-(2-(Dimethylcarbamoyl)-5,7-dimethylbenzo[b]thiophen-3-yl)phenyl)propanoic acid
  参考文献：
  名称：

  The identification of substituted benzothiophene derivatives as PGE2 subtype 4 receptor antagonists: From acid to non-acid

  摘要：

  We disclose herein our preliminary SAR study on the identification of substituted benzothiophene derivatives as PGE(2) subtype 4 receptor antagonists. A potent EP4 antagonist 6a (K-i = 1.4 nM with 10% HSA) was identified. Furthermore, we found that an acidic group was not essential for the EP4 antagonizing activity in the series and neutral replacements were identified. This opens a new direction for future EP4 antagonist design. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.11.118

文献信息

• The identification of substituted benzothiophene derivatives as PGE2 subtype 4 receptor antagonists: From acid to non-acid
  作者：Lianhai Li、Marie-Claude Mathieu、Danielle Denis、Alex G. Therien、Zhaoyin Wang

  DOI：10.1016/j.bmcl.2010.11.118

  日期：2011.1

  We disclose herein our preliminary SAR study on the identification of substituted benzothiophene derivatives as PGE(2) subtype 4 receptor antagonists. A potent EP4 antagonist 6a (K-i = 1.4 nM with 10% HSA) was identified. Furthermore, we found that an acidic group was not essential for the EP4 antagonizing activity in the series and neutral replacements were identified. This opens a new direction for future EP4 antagonist design. (C) 2010 Elsevier Ltd. All rights reserved.