4-(aminomethyl)-N-(3-aminopropyl)-2-nitrobenzenamine

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-(aminomethyl)-N-(3-aminopropyl)-2-nitrobenzenamine
• 英文别名: N'-[4-(aminomethyl)-2-nitrophenyl]propane-1,3-diamine
• 化学式: C₁₀H₁₆N₄O₂
• 分子量: 224.263
• InChiKey: UEUYIFUTFQDIGC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  110
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  4-fluoro-3-nitrobenzylmethanesufonate ester 以 N,N-二甲基甲酰胺 为溶剂， 反应 10.0h， 生成 4-(aminomethyl)-N-(3-aminopropyl)-2-nitrobenzenamine
  参考文献：
  名称：

  Structure-Guided Optimization of Small Molecules Inhibiting Human Immunodeficiency Virus 1 Tat Association with the Human Coactivator p300/CREB Binding Protein-Associated Factor

  摘要：

  Human immunodeficiency virus 1 (HIV-1) trans-activator Tat recruits the human transcriptional coactivator PCAF (p300/CREB binding protein-associated factor) to facilitate transcription of the integrated HIV-1 provirus. We report here structure-based lead optimization of small-molecule inhibitors that block selectively Tat and PCAF association in cells. Our lead optimization was guided by grand-canonical ensemble simulation of the receptor/lead complex that leads to definition of chemical modifications with improved lead affinity through displacing weakly bound water molecules at the ligand - receptor interface.

  DOI：

  10.1021/jm070014g

文献信息

• Structure-Guided Optimization of Small Molecules Inhibiting Human Immunodeficiency Virus 1 Tat Association with the Human Coactivator p300/CREB Binding Protein-Associated Factor
  作者：Chongfeng Pan、Mihaly Mezei、Shiraz Mujtaba、Michaela Muller、Lei Zeng、Jiaming Li、Zhiyong Wang、Ming-Ming Zhou

  DOI：10.1021/jm070014g

  日期：2007.5.1

  Human immunodeficiency virus 1 (HIV-1) trans-activator Tat recruits the human transcriptional coactivator PCAF (p300/CREB binding protein-associated factor) to facilitate transcription of the integrated HIV-1 provirus. We report here structure-based lead optimization of small-molecule inhibitors that block selectively Tat and PCAF association in cells. Our lead optimization was guided by grand-canonical ensemble simulation of the receptor/lead complex that leads to definition of chemical modifications with improved lead affinity through displacing weakly bound water molecules at the ligand - receptor interface.