5-（5,6-二甲氧基苯并咪唑-1-基）-3-[（4-甲基磺酰基苯基）甲氧基]噻吩-2-甲酰胺 | 916985-21-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 中文名称: 5-（5,6-二甲氧基苯并咪唑-1-基）-3-[（4-甲基磺酰基苯基）甲氧基]噻吩-2-甲酰胺
• 英文名称: 5-(5,6-Dimethoxy-benzoimidazol-1-yl)-3-(4-methanesulfonyl-benzyloxy)-thiophene-2-carboxylic acid amide
• 英文别名: 5-(5,6-dimethoxy-1H-benzimidazol-1-yl)-3-[[4-(methylsulfonyl)phenyl]methoxy]-2-thiophenecarboxamide；5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methylsulfonylphenyl)methoxy]thiophene-2-carboxamide
• CAS: 916985-21-2
• 化学式: C₂₂H₂₁N₃O₆S₂
• 分子量: 487.557
• InChiKey: YYZTVTZCYVZGRB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  33
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  159
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  5-（5,6-二甲氧基苯并咪唑-1-基）-3-[（4-甲基磺酰基苯基）甲氧基]噻吩-2-甲酰胺 在 吡啶 、 三氟乙酸酐 作用下， 以 二氯甲烷 为溶剂， 生成 5-(5,6-Dimethoxy-benzoimidazol-1-yl)-3-(4-methanesulfonyl-benzyloxy)-thiophene-2-carbonitrile
  参考文献：
  名称：

  5-(1H-Benzimidazol-1-yl)-3-alkoxy-2-thiophenecarbonitriles as potent, selective, inhibitors of IKK-ε kinase

  摘要：

  The identification and hit-to-lead exploration of a novel, potent and selective series of substituted benzimidazole-thiophene carbonitrile inhibitors of IKK-epsilon kinase is described. Compound 12e was identified with an IKK-epsilon enzyme potency of pIC(50) 7.4, and has a highly encouraging wider selectivity profile, including selectivity within the IKK kinase family.

  DOI：

  10.1016/j.bmcl.2006.09.018
• 作为产物：
  描述：

  methyl 5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-[[4-(methanesulfonyl)phenyl]methoxy]thiophene-2-carboxylate 在 氨 作用下， 以 甲醇 为溶剂， 生成 5-（5,6-二甲氧基苯并咪唑-1-基）-3-[（4-甲基磺酰基苯基）甲氧基]噻吩-2-甲酰胺
  参考文献：
  名称：

  Discovery of thiophene inhibitors of polo-like kinase

  摘要：

  The discovery and development of a series of thiophenes as potent and selective inhibitors of PLK is described. Identification and characterization of 2, a useful in vitro PLK inhibitor tool compound, is also presented. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.11.041

文献信息

• Discovery of thiophene inhibitors of polo-like kinase
  作者：Kyle A. Emmitte、C. Webb Andrews、Jennifer G. Badiang、Ronda G. Davis-Ward、Hamilton D. Dickson、David H. Drewry、Holly K. Emerson、Andrea H. Epperly、Daniel F. Hassler、Victoria B. Knick、Kevin W. Kuntz、Timothy J. Lansing、James A. Linn、Robert A. Mook、Kristen E. Nailor、James M. Salovich、Glenn M. Spehar、Mui Cheung

  DOI：10.1016/j.bmcl.2008.11.041

  日期：2009.2

  The discovery and development of a series of thiophenes as potent and selective inhibitors of PLK is described. Identification and characterization of 2, a useful in vitro PLK inhibitor tool compound, is also presented. (C) 2008 Elsevier Ltd. All rights reserved.
• 5-(1H-Benzimidazol-1-yl)-3-alkoxy-2-thiophenecarbonitriles as potent, selective, inhibitors of IKK-ε kinase
  作者：Paul Bamborough、John A. Christopher、Geoffrey J. Cutler、Marion C. Dickson、Geoffrey W. Mellor、James V. Morey、Champa B. Patel、Lisa M. Shewchuk

  DOI：10.1016/j.bmcl.2006.09.018

  日期：2006.12

  The identification and hit-to-lead exploration of a novel, potent and selective series of substituted benzimidazole-thiophene carbonitrile inhibitors of IKK-epsilon kinase is described. Compound 12e was identified with an IKK-epsilon enzyme potency of pIC(50) 7.4, and has a highly encouraging wider selectivity profile, including selectivity within the IKK kinase family.