4-(Hydroxymethyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide | 1251916-54-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 英文名称: 4-(Hydroxymethyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide
• CAS: 1251916-54-7
• 化学式: C₁₆H₁₇F₃N₄O₃S
• 分子量: 402.397
• InChiKey: QIVJIFZWEFDOBM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  139
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  (3-三氟甲基-4,5,6,7-四氢-吲唑-1-基)-乙酸 、 2-amino-4-(hydroxymethyl)thiophene-3-carboxamide 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 4-(Hydroxymethyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide
  参考文献：
  名称：

  A novel series of positive modulators of the AMPA receptor: Discovery and structure based hit-to-lead studies

  摘要：

  Starting from an HTS derived hit 1, application of biostructural data facilitated rapid optimization to lead 22, a novel AMPA receptor modulator. This is the first demonstration of how structure based drug design can be exploited in an optimization program for a glutamate receptor.

  DOI：

  10.1016/j.bmcl.2010.07.138

文献信息

• A novel series of positive modulators of the AMPA receptor: Discovery and structure based hit-to-lead studies
  作者：Craig Jamieson、Stephanie Basten、Robert A. Campbell、Iain A. Cumming、Kevin J. Gillen、Jonathan Gillespie、Bert Kazemier、Michael Kiczun、Yvonne Lamont、Amanda J. Lyons、John K.F. Maclean、Elizabeth M. Moir、John A. Morrow、Marianthi Papakosta、Zoran Rankovic、Lynn Smith

  DOI：10.1016/j.bmcl.2010.07.138

  日期：2010.10

  Starting from an HTS derived hit 1, application of biostructural data facilitated rapid optimization to lead 22, a novel AMPA receptor modulator. This is the first demonstration of how structure based drug design can be exploited in an optimization program for a glutamate receptor.