N-[[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-N'-[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]butanediamide | 1298055-39-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: N-[[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-N'-[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]butanediamide
• 英文别名: N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]butanediamide
• CAS: 1298055-39-6
• 化学式: C₄₄H₄₈N₁₄O₂
• 分子量: 804.958
• InChiKey: OHMADBOVUZEMOZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  60
• 可旋转键数：
  11
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  186
• 氢给体数：
  6
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  N-[[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-N'-[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]butanediamide 在 盐酸 作用下， 以 甲醇 为溶剂， 反应 24.0h， 生成
  参考文献：
  名称：

  Dimeric bisbenzimidazoles inhibit the DNA methylation catalyzed by the murine Dnmt3a catalytic domain

  摘要：

  When located in the DNA minor groove, dimeric bisbenzimidazoles DB(n) effectively inhibited in vitro the Dnmt3a catalytic domain (IC(50) 5--77 mu mu M). The lowest IC(50) value was observed for compound DB(11) with an 11-unit methylene linker joining the bisbenzimidazole fragments. Increased time of incubation of DNA with DB(n) as well as the presence of AT-clusters in DNA enhances the inhibitory effect.

  DOI：

  10.3109/14756366.2010.499098
• 作为产物：
  描述：

  3,4-二氨基苯甲腈 在 N-甲基吗啉 、 盐酸 、 水 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 溶剂黄146 、 N,N-二异丙基乙胺 、 氯甲酸异丁酯 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 80.33h， 生成 N-[[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-N'-[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]butanediamide
  参考文献：
  名称：

  Dimeric bisbenzimidazoles inhibit the DNA methylation catalyzed by the murine Dnmt3a catalytic domain

  摘要：

  When located in the DNA minor groove, dimeric bisbenzimidazoles DB(n) effectively inhibited in vitro the Dnmt3a catalytic domain (IC(50) 5--77 mu mu M). The lowest IC(50) value was observed for compound DB(11) with an 11-unit methylene linker joining the bisbenzimidazole fragments. Increased time of incubation of DNA with DB(n) as well as the presence of AT-clusters in DNA enhances the inhibitory effect.

  DOI：

  10.3109/14756366.2010.499098

文献信息

• Dimeric bisbenzimidazoles inhibit the DNA methylation catalyzed by the murine Dnmt3a catalytic domain
  作者：N. A. Cherepanova、A. A. Ivanov、D. V. Maltseva、A. S. Minero、A. V. Gromyko、S. A. Streltsov、A. L. Zhuze、E. S. Gromova

  DOI：10.3109/14756366.2010.499098

  日期：2011.4.1

  When located in the DNA minor groove, dimeric bisbenzimidazoles DB(n) effectively inhibited in vitro the Dnmt3a catalytic domain (IC(50) 5--77 mu mu M). The lowest IC(50) value was observed for compound DB(11) with an 11-unit methylene linker joining the bisbenzimidazole fragments. Increased time of incubation of DNA with DB(n) as well as the presence of AT-clusters in DNA enhances the inhibitory effect.