2-[4-[Butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]hexanoic acid | 1304581-50-7

• 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: 2-[4-[Butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]hexanoic acid
• CAS: 1304581-50-7
• 化学式: C₃₁H₃₈ClNO₅S
• 分子量: 572.165
• InChiKey: GLHMAPVHIXHAJJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.6
• 重原子数：
  39
• 可旋转键数：
  13
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  92.3
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  二甲酚 在 吡啶 、 氯磺酸 、 palladium bis[bis(diphenylphosphino)ferrocene] dichloride 、 potassium carbonate 、 caesium carbonate 、 lithium hydroxide 作用下， 以 四氢呋喃 、 水 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 反应 16.46h， 生成 2-[4-[Butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]hexanoic acid
  参考文献：
  名称：

  Phenoxyacetic acids as PPARδ partial agonists: Synthesis, optimization, and in vivo efficacy

  摘要：

  A series of phenoxyacetic acids as subtype selective and potent hPPAR delta partial agonists is described. Many analogues were readily accessible via a single solution-phase synthetic route which resulted in the rapid identification of key structure-activity relationships (SAR), and the discovery of two potent exemplars which were further evaluated in vivo. Details of the SAR, optimization, and in vivo efficacy of this series are presented herein. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.02.077

文献信息

• Phenoxyacetic acids as PPARδ partial agonists: Synthesis, optimization, and in vivo efficacy
  作者：Karen A. Evans、Barry G. Shearer、David D. Wisnoski、Dongchuan Shi、Steven M. Sparks、Daniel D. Sternbach、Deborah A. Winegar、Andrew N. Billin、Christy Britt、James M. Way、Andrea H. Epperly、Lisa M. Leesnitzer、Raymond V. Merrihew、Robert X. Xu、Millard H. Lambert、Jian Jin

  DOI：10.1016/j.bmcl.2011.02.077

  日期：2011.4

  A series of phenoxyacetic acids as subtype selective and potent hPPAR delta partial agonists is described. Many analogues were readily accessible via a single solution-phase synthetic route which resulted in the rapid identification of key structure-activity relationships (SAR), and the discovery of two potent exemplars which were further evaluated in vivo. Details of the SAR, optimization, and in vivo efficacy of this series are presented herein. (C) 2011 Elsevier Ltd. All rights reserved.