(S)-3,3,3-trifluoro-N-(3-(1-(4-fluorophenyl)-1H-indazol-5-yl)-2,2,5-trimethylhexyl)propanesulfonamide | 1025769-10-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: (S)-3,3,3-trifluoro-N-(3-(1-(4-fluorophenyl)-1H-indazol-5-yl)-2,2,5-trimethylhexyl)propanesulfonamide
• 英文别名: 3,3,3-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]propanamide
• CAS: 1025769-10-1
• 化学式: C₂₅H₂₉F₄N₃O
• 分子量: 463.518
• InChiKey: AQINTCRDTNJHQD-NRFANRHFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.8
• 重原子数：
  33
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  46.9
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  C₂₂H₂₆FN₃O 在 lithium aluminium tetrahydride 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 15.0h， 生成 (S)-3,3,3-trifluoro-N-(3-(1-(4-fluorophenyl)-1H-indazol-5-yl)-2,2,5-trimethylhexyl)propanesulfonamide
  参考文献：
  名称：

  Synthesis and structure–activity relationships of novel indazolyl glucocorticoid receptor partial agonists

  摘要：

  SAR was used to further develop an indazole class of non-steroidal glucocorticoid receptor agonists aided by a GR LBD (ligand-binding domain)-agonist co-crystal structure described in the accompanying paper. Progress towards discovering a dissociated GR agonist guided by human in vitro assays biased the optimization of this compound series towards partial agonists that possessed excellent selectivity against other nuclear hormone receptors. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.06.085

文献信息

• Synthesis and structure–activity relationships of novel indazolyl glucocorticoid receptor partial agonists
  作者：John L. Gilmore、James E. Sheppeck、Jim Wang、T.G. Murali Dhar、Cullen Cavallaro、Arthur M. Doweyko、Lorraine Mckay、Mark D. Cunningham、Sium F. Habte、Steven G. Nadler、John H. Dodd、John E. Somerville、Joel C. Barrish

  DOI：10.1016/j.bmcl.2013.06.085

  日期：2013.10

  SAR was used to further develop an indazole class of non-steroidal glucocorticoid receptor agonists aided by a GR LBD (ligand-binding domain)-agonist co-crystal structure described in the accompanying paper. Progress towards discovering a dissociated GR agonist guided by human in vitro assays biased the optimization of this compound series towards partial agonists that possessed excellent selectivity against other nuclear hormone receptors. (C) 2013 Elsevier Ltd. All rights reserved.