4-bromo-2-fluoro-N-[2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylethyl]benzamide | 1207192-79-7

• 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: 4-bromo-2-fluoro-N-[2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylethyl]benzamide
• CAS: 1207192-79-7
• 化学式: C₁₅H₁₁BrF₄N₂O₃S
• 分子量: 455.228
• InChiKey: LYTIZLZUJXQGMX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  84.5
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  2-((5-(trifluoromethyl)pyridin-2-yl)sulfonyl)ethanaminium chloride 、 4-溴-2-氟苯甲酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 4-bromo-2-fluoro-N-[2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylethyl]benzamide
  参考文献：
  名称：

  Identification and Characterization of 4-Chloro-N-(2-{[5-trifluoromethyl)-2-pyridyl]sulfonyl}ethyl)benzamide (GSK3787), a Selective and Irreversible Peroxisome Proliferator-Activated Receptor δ (PPARδ) Antagonist

  摘要：

  4-Chloro-N-(2-{[5-trifluoromethyl)-2-pyridyl]sulfonyl}ethyl)benzamide 3 (GSK3787) was identified as a potent and selective ligand for PPAR delta wish good pharmacokinetic properties. A detailed binding study using mass spectral analysis confirmed covalent binding to Cys249 within the PPAR delta binding pocket. Gene expression studies showed that pyridylsulfone 3 antagonized the transcriptional activity of PPAR delta and inhibited basal CPT1a gene transcription. Compound 3 is a PPAR delta antagonist with utility as it tool to elucidate PPAR delta cell biology and pharmacology.

  DOI：

  10.1021/jm900464j

文献信息

• Identification and Characterization of 4-Chloro-<i>N</i>-(2-{[5-trifluoromethyl)-2-pyridyl]sulfonyl}ethyl)benzamide (GSK3787), a Selective and Irreversible Peroxisome Proliferator-Activated Receptor δ (PPARδ) Antagonist
  作者：Barry G. Shearer、Robert W. Wiethe、Adam Ashe、Andrew N. Billin、James M. Way、Thomas B. Stanley、Craig D. Wagner、Robert X. Xu、Lisa M. Leesnitzer、Raymond V. Merrihew、Todd W. Shearer、Michael R. Jeune、John C. Ulrich、Timothy M. Willson

  DOI：10.1021/jm900464j

  日期：2010.2.25

  4-Chloro-N-(2-[5-trifluoromethyl)-2-pyridyl]sulfonyl}ethyl)benzamide 3 (GSK3787) was identified as a potent and selective ligand for PPAR delta wish good pharmacokinetic properties. A detailed binding study using mass spectral analysis confirmed covalent binding to Cys249 within the PPAR delta binding pocket. Gene expression studies showed that pyridylsulfone 3 antagonized the transcriptional activity of PPAR delta and inhibited basal CPT1a gene transcription. Compound 3 is a PPAR delta antagonist with utility as it tool to elucidate PPAR delta cell biology and pharmacology.