2-[[2-[2-(Trifluoromethyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | 887840-33-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 2-[[2-[2-(Trifluoromethyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• CAS: 887840-33-7
• 化学式: C₁₉H₁₇F₃N₄O₂S
• 分子量: 422.431
• InChiKey: DKEZRKDMIZFPFU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  118
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-(2-bromoacetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide 、 2-(三氟甲基)苯并咪唑 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 2-[[2-[2-(Trifluoromethyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-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.