5,7-Dimethyl-3-(4-(2-(3-tosylureido)ethyl)phenyl)benzo[b]thiophene-2-carboxamide | 1270930-68-1

• 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: 5,7-Dimethyl-3-(4-(2-(3-tosylureido)ethyl)phenyl)benzo[b]thiophene-2-carboxamide
• 英文别名: 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide
• CAS: 1270930-68-1
• 化学式: C₂₇H₂₇N₃O₄S₂
• 分子量: 521.661
• InChiKey: LAYMRPNOHFPLQJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  36
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  155
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3-chloro-5,7-dimethylbenzo[b]thiophene-2-carbonyl chloride 在 甲醇 、 4-二甲氨基吡啶 、 氨 、 水 、 palladium diacetate 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 、 cesium fluoride 、 三氟乙酸 、 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 、 二氯甲烷 为溶剂， 生成 5,7-Dimethyl-3-(4-(2-(3-tosylureido)ethyl)phenyl)benzo[b]thiophene-2-carboxamide
  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.