N-[4-[1,1,1-trifluoro-2-hydroxy-4-(4-methylsulfonylphenyl)but-3-yn-2-yl]phenyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide | 1400887-95-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 英文名称: N-[4-[1,1,1-trifluoro-2-hydroxy-4-(4-methylsulfonylphenyl)but-3-yn-2-yl]phenyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide
• CAS: 1400887-95-7
• 化学式: C₂₆H₂₁F₆NO₅S₂
• 分子量: 605.579
• InChiKey: ABXFBIHMTMSADH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  40
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  109
• 氢给体数：
  1
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  N-[4-(2,2,2-trifluoroacetyl)phenyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide 、 1-乙炔-4-(甲基磺酰基)-苯 在 正丁基锂 作用下， 以 四氢呋喃 为溶剂， 生成 N-[4-[1,1,1-trifluoro-2-hydroxy-4-(4-methylsulfonylphenyl)but-3-yn-2-yl]phenyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide
  参考文献：
  名称：

  Discovery and optimization of a series of liver X receptor antagonists

  摘要：

  The present report describes our efforts to convert an existing LXR agonist into an LXR antagonist using a structure-based approach. A series of benzenesulfonamides was synthesized based on structural modification of a known LXR agonist and was determined to be potent dual liver X receptor (LXR alpha/beta) ligands. Herein we report the identification of compound 54 as the first reported LXR antagonist that is suitable for pharmacological in vivo evaluation in rodents. (C) 2012 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2012.07.048

文献信息

• Discovery and optimization of a series of liver X receptor antagonists
  作者：XianYun Jiao、David J. Kopecky、Ben Fisher、Derek E. Piper、Marc Labelle、Sharon McKendry、Martin Harrison、Stuart Jones、Juan Jaen、Andrew K. Shiau、Patrick Escaron、Jean Danao、Anne Chai、Peter Coward、Frank Kayser

  DOI：10.1016/j.bmcl.2012.07.048

  日期：2012.9

  The present report describes our efforts to convert an existing LXR agonist into an LXR antagonist using a structure-based approach. A series of benzenesulfonamides was synthesized based on structural modification of a known LXR agonist and was determined to be potent dual liver X receptor (LXR alpha/beta) ligands. Herein we report the identification of compound 54 as the first reported LXR antagonist that is suitable for pharmacological in vivo evaluation in rodents. (C) 2012 Published by Elsevier Ltd.