4-(5-(4-chlorophenyl)-2-methyl-3-(3-methylbutanoyl)-1H-pyrrol-1-yl)benzenesulfonamide | 1158075-66-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 4-(5-(4-chlorophenyl)-2-methyl-3-(3-methylbutanoyl)-1H-pyrrol-1-yl)benzenesulfonamide
• 英文别名: 4-[5-(4-Chlorophenyl)-2-methyl-3-(3-methylbutanoyl)pyrrol-1-yl]benzenesulfonamide
• CAS: 1158075-66-1
• 化学式: C₂₂H₂₃ClN₂O₃S
• 分子量: 430.955
• InChiKey: IPKFVMVQPMZDFF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  90.5
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  在 盐酸 、 水 作用下， 以 甲醇 为溶剂， 生成 4-(5-(4-chlorophenyl)-2-methyl-3-(3-methylbutanoyl)-1H-pyrrol-1-yl)benzenesulfonamide
  参考文献：
  名称：

  Discovery of 4-(5-(4-Chlorophenyl)-2-methyl-3-propionyl-1H-pyrrol-1-yl)benzenesulfonamide (A-867744) as a Novel Positive Allosteric Modulator of the α7 Nicotinic Acetylcholine Receptor

  摘要：

  The discovery of a series of pyrrole-sulfonamides as positive allosteric modulators (PAM) of alpha 7 nAChRs is described. Optimization of this series led to the identification of 19 (A-867744), a novel type II PAM with good potency and selectivity. Compound 19 showed acceptable pharmacokinetic profile across species and brain levels sufficient to modulate 0 nAChRs. In a rodent model of sensory gating, 19 normalized gating deficits. These results suggest that 19 represents a novel class of molecules capable of allosteric modulation of the 0 nAChRs.

  DOI：

  10.1021/jm9003818