| 1243243-29-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• CAS: 1243243-29-9
• 化学式: C₂₁H₁₈Cl₃NO₄S
• 分子量: 486.803
• InChiKey: LERMIOSSMQXFEZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.61
• 重原子数：
  30.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  65.37
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 potassium hydroxide 、 盐酸 作用下， 以 甲醇 、 水 为溶剂， 生成 5-(4-Chlorophenyl)-4-(2,4-dichlorophenyl)-1-(2-methylsulfonylethyl)pyrrole-2-carboxylic acid
  参考文献：
  名称：

  Rational design of a novel peripherally-restricted, orally active CB1 cannabinoid antagonist containing a 2,3-diarylpyrrole motif

  摘要：

  A new series of 2,3-diarylpyrroles have been prepared and evaluated as CB1 antagonists. Modulation of the topological polar surface area allowed the identification of high affinity peripherally-restricted CB1 antagonists. Compound 11, obtained after further optimization of the metabolic profile displayed very low brain penetration, yet was able to reverse CP55940-induced gastrointestinal transit inhibition following oral administration. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.017
• 作为产物：
  描述：

  Methyl 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1H-pyrrole-2-carboxylate 、 甲基乙烯砜 在 苄基三甲基氢氧化铵 作用下， 以 1,4-二氧六环 为溶剂， 生成
  参考文献：
  名称：

  Rational design of a novel peripherally-restricted, orally active CB1 cannabinoid antagonist containing a 2,3-diarylpyrrole motif

  摘要：

  A new series of 2,3-diarylpyrroles have been prepared and evaluated as CB1 antagonists. Modulation of the topological polar surface area allowed the identification of high affinity peripherally-restricted CB1 antagonists. Compound 11, obtained after further optimization of the metabolic profile displayed very low brain penetration, yet was able to reverse CP55940-induced gastrointestinal transit inhibition following oral administration. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.017