2-{4-[N-(3-N,N-dimethylaminopropyl)amidino]-2-benzimidazolyl}-5-[4-[(3-N,N-dimethylaminopropyl)amidino]phenyl]furan | 213972-23-7

• 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-{4-[N-(3-N,N-dimethylaminopropyl)amidino]-2-benzimidazolyl}-5-[4-[(3-N,N-dimethylaminopropyl)amidino]phenyl]furan
• 英文别名: N'-[3-(dimethylamino)propyl]-2-[5-[4-[N'-[3-(dimethylamino)propyl]carbamimidoyl]phenyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide
• CAS: 213972-23-7
• 化学式: C₂₉H₃₈N₈O
• 分子量: 514.674
• InChiKey: YWIIYARXKNEYNQ-UHFFFAOYSA-N

物化性质

• 沸点：
  676.4±65.0 °C(Predicted)
• 密度：
  1.22±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  38
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  125
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-(5-cyano-2-benzimidazolyl)-5-(4-cyanophenyl)furan 在 盐酸 作用下， 以 乙醇 为溶剂， 反应 144.0h， 生成 2-{4-[N-(3-N,N-dimethylaminopropyl)amidino]-2-benzimidazolyl}-5-[4-[(3-N,N-dimethylaminopropyl)amidino]phenyl]furan
  参考文献：
  名称：

  Inhibition of the HIV-1 rev–RRE complex formation by unfused aromatic cations

  摘要：

  RNA viruses cause a wide range of human diseases. Development of new agents to target such viruses is an active area of research. Towards this goal, a series of diphenylfuran cations as potential inhibitors of the Rev-RRE complex have been designed and synthesized. Analysis of the interaction of the diphenylfurans with RRE and TAR RNA model systems by gel shift assays indicates that they exhibit both sequence and structure-dependent binding modes. Our results show a strong interaction between the diphenylfuran ring system and RRE bases, while the TAR interactions are much weaker with the compounds that are the best inhibitors of Rev-RRE. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(00)00344-8

文献信息

• Inhibitors
  申请人：Nakatani Kazuhiko

  公开号：US20070037841A1

  公开（公告）日：2007-02-15

  An inhibitor contains naphthyridine dimer, a naphthyridine-azaquinolone hybrid, a trinaphthyridine-azaquinolone hybrid, or a trinaphthyridine-azaquinolone hybrid derivative. In order to inhibit binding of 100 nM of RRE to 100 nM of Rev protein, for example, an inhibitor containing naphthyridine dimer is used at a molarity of 1.2 μM to 12 μM, an inhibitor containing the naphthyridine-azaquinolone hybrid is used at a molarity of 2 μM to 20 μM, or an inhibitor containing the trinaphthyridine-azaquinolone hybrid derivative is used at a molarity of 200 nM to 2 μM. This makes it possible to effectively inhibit binding of RRE to Rev protein.

  一种抑制剂包含萘啶二聚体、萘啶-氮杂喹啉杂交物、三萘啶-氮杂喹啉杂交物或三萘啶-氮杂喹啉杂交物衍生物。例如，为了抑制100 nM的RRE与100 nM的Rev蛋白质的结合，使用含有萘啶二聚体的抑制剂浓度为1.2 μM至12 μM，使用含有萘啶-氮杂喹啉杂交物的抑制剂浓度为2 μM至20 μM，或使用含有三萘啶-氮杂喹啉杂交物衍生物的抑制剂浓度为200 nM至2 μM。这使得有效地抑制RRE与Rev蛋白质的结合成为可能。