1-[2-(2-Tert-butylphenoxy)pyridin-3-yl]-3-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]urea | 870545-11-2

• 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-[2-(2-Tert-butylphenoxy)pyridin-3-yl]-3-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]urea
• 英文别名: 1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]urea
• CAS: 870545-11-2
• 化学式: C₃₁H₃₃FN₄O₂
• 分子量: 512.627
• InChiKey: MDNZIGDKCDGDNH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  38
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  66.5
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-(2-叔丁基苯氧基)吡啶-3-胺 在 碳酸氢钠 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 19.0h， 生成 1-[2-(2-Tert-butylphenoxy)pyridin-3-yl]-3-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]urea
  参考文献：
  名称：

  Discovery of diarylurea P2Y1 antagonists with improved aqueous solubility

  摘要：

  Preclinical data suggests that P2Y(1) antagonists, such as diarylurea compound 1, may provide antithrombotic efficacy similar to P2Y(12) antagonists and may have the potential of providing reduced bleeding liabilities. This manuscript describes a series of diarylureas bearing solublizing amine side chains as potent P2Y(1) antagonists. Among them, compounds 2l and 3h had improved aqueous solubility and maintained antiplatelet activity compared with compound 1. Compound 2l was moderately efficacious in both rat and rabbit thrombosis models and had a moderate prolongation of bleeding time in rats similar to that of compound 1. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.03.125

文献信息

• Discovery of diarylurea P2Y1 antagonists with improved aqueous solubility
  作者：Tammy C. Wang、Jennifer X. Qiao、Charles G. Clark、Ji Jua、Laura A. Price、Qimin Wu、Ming Chang、Joanna Zheng、Christine S. Huang、Gerry Everlof、William A. Schumacher、Pancras C. Wong、Dietmar A. Seiffert、Anne B. Stewart、Jeffrey S. Bostwick、Earl J. Crain、Carol A. Watson、Robert Rehfuss、Ruth R. Wexler、Patrick Y.S. Lam

  DOI：10.1016/j.bmcl.2013.03.125

  日期：2013.6

  Preclinical data suggests that P2Y(1) antagonists, such as diarylurea compound 1, may provide antithrombotic efficacy similar to P2Y(12) antagonists and may have the potential of providing reduced bleeding liabilities. This manuscript describes a series of diarylureas bearing solublizing amine side chains as potent P2Y(1) antagonists. Among them, compounds 2l and 3h had improved aqueous solubility and maintained antiplatelet activity compared with compound 1. Compound 2l was moderately efficacious in both rat and rabbit thrombosis models and had a moderate prolongation of bleeding time in rats similar to that of compound 1. (C) 2013 Elsevier Ltd. All rights reserved.