2-(3-Bromo-4-methoxy-phenyl)-N-hydroxy-acetamidine | 777-64-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-(3-Bromo-4-methoxy-phenyl)-N-hydroxy-acetamidine
• 英文别名: 2-(3-bromo-4-methoxyphenyl)-N'-hydroxyethanimidamide
• CAS: 777-64-0
• 化学式: C₉H₁₁BrN₂O₂
• 分子量: 259.103
• InChiKey: YVLVPYKHWGSIRL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  67.8
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(3-Bromo-4-methoxy-phenyl)-N-hydroxy-acetamidine 、 丁炔二酸二甲酯 以 氯仿 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  RNase H Active Site Inhibitors of Human Immunodeficiency Virus Type 1 Reverse Transcriptase: Design, Biochemical Activity, and Structural Information

  摘要：

  Pyrimidinol carboxylic acids were designed as inhibitors of HIV-1 RNase H function. These molecules can coordinate to two divalent metal ions in the RNase H active site. Inhibition of enzymatic activity was measured in a biochemical assay, but no antiviral effect was observed. Binding wits demonstrated via a solid state structure of the isolated p15-Ec domain of HIV-1 RT showing inhibitor and two Mn(II) ions bound to the RNase H active site.

  DOI：

  10.1021/jm900597q
• 作为产物：
  描述：

  3-溴-4-甲氧基苯乙腈 在 盐酸羟胺 、 potassium hydroxide 作用下， 以 甲醇 为溶剂， 反应 17.0h， 生成 2-(3-Bromo-4-methoxy-phenyl)-N-hydroxy-acetamidine
  参考文献：
  名称：

  RNase H Active Site Inhibitors of Human Immunodeficiency Virus Type 1 Reverse Transcriptase: Design, Biochemical Activity, and Structural Information

  摘要：

  Pyrimidinol carboxylic acids were designed as inhibitors of HIV-1 RNase H function. These molecules can coordinate to two divalent metal ions in the RNase H active site. Inhibition of enzymatic activity was measured in a biochemical assay, but no antiviral effect was observed. Binding wits demonstrated via a solid state structure of the isolated p15-Ec domain of HIV-1 RT showing inhibitor and two Mn(II) ions bound to the RNase H active site.

  DOI：

  10.1021/jm900597q

文献信息

• RNase H Active Site Inhibitors of Human Immunodeficiency Virus Type 1 Reverse Transcriptase: Design, Biochemical Activity, and Structural Information
  作者：Thorsten A. Kirschberg、Mini Balakrishnan、Neil H. Squires、Tiffany Barnes、Katherine M. Brendza、Xiaowu Chen、Eugene J. Eisenberg、Weili Jin、Nilima Kutty、Stephanie Leavitt、Albert Liclican、Qi Liu、Xiaohong Liu、John Mak、Jason K. Perry、Michael Wang、William J. Watkins、Eric B. Lansdon

  DOI：10.1021/jm900597q

  日期：2009.10.8

  Pyrimidinol carboxylic acids were designed as inhibitors of HIV-1 RNase H function. These molecules can coordinate to two divalent metal ions in the RNase H active site. Inhibition of enzymatic activity was measured in a biochemical assay, but no antiviral effect was observed. Binding wits demonstrated via a solid state structure of the isolated p15-Ec domain of HIV-1 RT showing inhibitor and two Mn(II) ions bound to the RNase H active site.