3-[4-Bromo-2-[2-(dimethylamino)ethoxy]phenyl]-1-ethyl-1-[(3-methoxyphenyl)methyl]urea | 1219730-94-5

• 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: 3-[4-Bromo-2-[2-(dimethylamino)ethoxy]phenyl]-1-ethyl-1-[(3-methoxyphenyl)methyl]urea
• 英文别名: 3-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-1-ethyl-1-[(3-methoxyphenyl)methyl]urea
• CAS: 1219730-94-5
• 化学式: C₂₁H₂₈BrN₃O₃
• 分子量: 450.376
• InChiKey: PNUDUSIFWLYSFD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  28
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  54
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-吡唑硼酸频哪醇酯 、 3-[4-Bromo-2-[2-(dimethylamino)ethoxy]phenyl]-1-ethyl-1-[(3-methoxyphenyl)methyl]urea 在 四(三苯基膦)钯 、 potassium carbonate 作用下， 以 1,4-二氧六环 、 水 为溶剂， 生成 3-(2-(2-(dimethylamino)ethoxy)-4-(1H-pyrazol-4-yl)phenyl)-1-ethyl-1-(3-methoxybenzyl)urea
  参考文献：
  名称：

  Discovery of Potent and Selective Urea-Based ROCK Inhibitors and Their Effects on Intraocular Pressure in Rats

  摘要：

  A series of urea-based Rho kinase (ROCK) inhibitors were designed and evaluated. The discovered compounds had excellent enzyme and cellular potency, high kinase selectivity, high aqueous solubility, good porcine corneal penetration, and appropriate DMPK profiles for topical applications as antiglaucoma therapeutics.

  DOI：

  10.1021/ml1000382
• 作为产物：
  描述：

  三光气 、 4-溴-2-(2-(二甲氨基)乙氧基)苯胺 、 N-(3-甲氧基苄)乙胺 1盐酸盐 在 碳酸氢钠 作用下， 以 二氯甲烷 为溶剂， 生成 3-[4-Bromo-2-[2-(dimethylamino)ethoxy]phenyl]-1-ethyl-1-[(3-methoxyphenyl)methyl]urea
  参考文献：
  名称：

  Discovery of Potent and Selective Urea-Based ROCK Inhibitors and Their Effects on Intraocular Pressure in Rats

  摘要：

  A series of urea-based Rho kinase (ROCK) inhibitors were designed and evaluated. The discovered compounds had excellent enzyme and cellular potency, high kinase selectivity, high aqueous solubility, good porcine corneal penetration, and appropriate DMPK profiles for topical applications as antiglaucoma therapeutics.

  DOI：

  10.1021/ml1000382

文献信息

• Discovery of Potent and Selective Urea-Based ROCK Inhibitors and Their Effects on Intraocular Pressure in Rats
  作者：Yan Yin、Michael D. Cameron、Li Lin、Susan Khan、Thomas Schröter、Wayne Grant、Jennifer Pocas、Yen Ting Chen、Stephan Schürer、Alok Pachori、Philip LoGrasso、Yangbo Feng

  DOI：10.1021/ml1000382

  日期：2010.7.8

  A series of urea-based Rho kinase (ROCK) inhibitors were designed and evaluated. The discovered compounds had excellent enzyme and cellular potency, high kinase selectivity, high aqueous solubility, good porcine corneal penetration, and appropriate DMPK profiles for topical applications as antiglaucoma therapeutics.