2-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methyl-N-(4-propan-2-ylphenyl)sulfonylpropanamide | 1609109-57-0

• 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-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methyl-N-(4-propan-2-ylphenyl)sulfonylpropanamide
• CAS: 1609109-57-0
• 化学式: C₃₇H₄₈N₄O₅S
• 分子量: 660.878
• InChiKey: PDUADWDQQOEDHO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.5
• 重原子数：
  47
• 可旋转键数：
  14
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  117
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  对-异丙基苯磺酰氯 在 4-二甲氨基吡啶 、 ammonium hydroxide 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 生成 2-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methyl-N-(4-propan-2-ylphenyl)sulfonylpropanamide
  参考文献：
  名称：

  Identification of the first potent, selective and bioavailable PPARα antagonist

  摘要：

  The discovery and SAR of a novel series of potent and selective PPAR alpha antagonists are herein described. Exploration of replacements for the labile acyl sulfonamide linker led to a biaryl sulfonamide series of which compound 33 proved to be suitable for further profiling in vivo. Compound 33 demonstrated excellent potency, selectivity against other nuclear hormone receptors, and good pharmacokinetics in mouse. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.03.090

文献信息

• Identification of the first potent, selective and bioavailable PPARα antagonist
  作者：Yalda Bravo、Christopher S. Baccei、Alex Broadhead、Richard Bundey、Austin Chen、Ryan Clark、Lucia Correa、Jason D. Jacintho、Daniel S. Lorrain、Davorka Messmer、Karin Stebbins、Peppi Prasit、Nicholas Stock

  DOI：10.1016/j.bmcl.2014.03.090

  日期：2014.5

  The discovery and SAR of a novel series of potent and selective PPAR alpha antagonists are herein described. Exploration of replacements for the labile acyl sulfonamide linker led to a biaryl sulfonamide series of which compound 33 proved to be suitable for further profiling in vivo. Compound 33 demonstrated excellent potency, selectivity against other nuclear hormone receptors, and good pharmacokinetics in mouse. (C) 2014 Elsevier Ltd. All rights reserved.