1-Bromo-3-[2-iodo-1-isocyanato-1-(4-methoxyphenyl)ethyl]benzene | 1398519-65-7

• 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: 1-Bromo-3-[2-iodo-1-isocyanato-1-(4-methoxyphenyl)ethyl]benzene
• CAS: 1398519-65-7
• 化学式: C₁₆H₁₃BrINO₂
• 分子量: 458.093
• InChiKey: JWAVELSXLVWBQJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  38.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-Bromo-3-[2-iodo-1-isocyanato-1-(4-methoxyphenyl)ethyl]benzene 在 ammonium hydroxide 作用下， 以 水 、 丙酮 为溶剂， 生成 (RS)-4-(3-bromo-phenyl)-4-(4-methoxy-phenyl)-4,5-dihydro-oxazol-2-ylamine
  参考文献：
  名称：

  Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer’s Disease

  摘要：

  A structure- and property-based drug design approach was employed to identify aminooxazoline xanthenes as potent and selective human beta-secretase inhibitors. These compounds exhibited good isolated enzyme, cell potency, and selectivity against the structurally related aspartyl protease cathepsin D. Our efforts resulted in the identification of a potent, orally bioavailable CNS penetrant compound that exhibited in vivo efficacy. A single oral dose of compound ha resulted in a significant reduction of CNS A beta 40 in naive rats.

  DOI：

  10.1021/jm300598e
• 作为产物：
  描述：

  3-溴-4'-甲氧基苯甲酮 在 正丁基锂 作用下， 以 四氢呋喃 、 乙醚 为溶剂， 反应 4.5h， 生成 1-Bromo-3-[2-iodo-1-isocyanato-1-(4-methoxyphenyl)ethyl]benzene
  参考文献：
  名称：

  Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer’s Disease

  摘要：

  A structure- and property-based drug design approach was employed to identify aminooxazoline xanthenes as potent and selective human beta-secretase inhibitors. These compounds exhibited good isolated enzyme, cell potency, and selectivity against the structurally related aspartyl protease cathepsin D. Our efforts resulted in the identification of a potent, orally bioavailable CNS penetrant compound that exhibited in vivo efficacy. A single oral dose of compound ha resulted in a significant reduction of CNS A beta 40 in naive rats.

  DOI：

  10.1021/jm300598e