N-ethyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]benzenesulfonamide | 1187845-63-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-ethyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]benzenesulfonamide
• CAS: 1187845-63-1
• 化学式: C₂₅H₂₅F₃N₄O₃S
• 分子量: 518.56
• InChiKey: HRGGQSZHXQPAKU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  36
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  95.8
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  3-(ethylamino)-1,1,1-trifluoro-2-{[(1-phenyl-1H-indazol-4-yl)amino]methyl}-2-propanol 、 苯磺酰氯 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 N-ethyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]benzenesulfonamide
  参考文献：
  名称：

  Highly tractable, sub-nanomolar non-steroidal glucocorticoid receptor agonists

  摘要：

  Starting from a non-steroidal glucocorticoid agonist aryl pyrazole derivative, the NF kappa B agonist activity was optimised in an iterative process from pIC(50) 7.5 (for 7), to pIC(50) 10.1 (for 38E1). An explanation for the SAR observed based is presented along with a proposed docking of 38E1 into the active site of the glucocorticoid receptor. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.06.020

文献信息

• Highly tractable, sub-nanomolar non-steroidal glucocorticoid receptor agonists
  作者：Keith Biggadike、Matilde Caivano、Margaret Clackers、Diane M. Coe、George W. Hardy、Davina Humphreys、Haydn T. Jones、David House、Annette Miles-Williams、Philip A. Skone、Iain Uings、Vicki Weller、Iain M. McLay、Simon J.F. Macdonald

  DOI：10.1016/j.bmcl.2009.06.020

  日期：2009.8

  Starting from a non-steroidal glucocorticoid agonist aryl pyrazole derivative, the NF kappa B agonist activity was optimised in an iterative process from pIC(50) 7.5 (for 7), to pIC(50) 10.1 (for 38E1). An explanation for the SAR observed based is presented along with a proposed docking of 38E1 into the active site of the glucocorticoid receptor. (C) 2009 Elsevier Ltd. All rights reserved.