Ethyl 3-(5-bromo-2-((2-(2-(tert-butyl)phenoxy)pyridin-3-yl)amino)thiazol-4-yl)-3-methylbutanoate | 1119193-93-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Ethyl 3-(5-bromo-2-((2-(2-(tert-butyl)phenoxy)pyridin-3-yl)amino)thiazol-4-yl)-3-methylbutanoate
• 英文别名: ethyl 3-[5-bromo-2-[[2-(2-tert-butylphenoxy)pyridin-3-yl]amino]-1,3-thiazol-4-yl]-3-methylbutanoate
• CAS: 1119193-93-9
• 化学式: C₂₅H₃₀BrN₃O₃S
• 分子量: 532.501
• InChiKey: XFMVQTGOZUFIPS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.7
• 重原子数：
  33
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  102
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  Ethyl 3-(5-bromo-2-((2-(2-(tert-butyl)phenoxy)pyridin-3-yl)amino)thiazol-4-yl)-3-methylbutanoate 在 四(三苯基膦)钯 、 sodium carbonate 、 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 甲苯 为溶剂， 反应 16.0h， 生成 3-(2-((2-(2-(Tert-butyl)phenoxy)pyridin-3-yl)amino)-5-phenylthiazol-4-yl)-3-methylbutanoic acid
  参考文献：
  名称：

  2-Aminothiazole based P2Y1 antagonists as novel antiplatelet agents

  摘要：

  ADP receptors, P2Y(1) and P2Y(12) have been recognized as potential targets for antithrombotic drugs. A series of P2Y(1) antagonists that contain 2-aminothiazoles as urea surrogates were discovered. Extensive SAR of the thiazole ring is described. The most potent compound 7j showed good P2Y(1) binding (K-i = 12 nM), moderate antagonism of platelet aggregation (PA IC50 = 5.2 mu M) and acceptable PK in rats. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.05.025
• 作为产物：
  描述：

  2-(2-叔丁基苯氧基)吡啶-3-胺 在 2,6-二甲基吡啶 、 N-溴代丁二酰亚胺(NBS) 、 溶剂黄146 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 二氯甲烷 为溶剂， 反应 28.0h， 生成 Ethyl 3-(5-bromo-2-((2-(2-(tert-butyl)phenoxy)pyridin-3-yl)amino)thiazol-4-yl)-3-methylbutanoate
  参考文献：
  名称：

  2-Aminothiazole based P2Y1 antagonists as novel antiplatelet agents

  摘要：

  ADP receptors, P2Y(1) and P2Y(12) have been recognized as potential targets for antithrombotic drugs. A series of P2Y(1) antagonists that contain 2-aminothiazoles as urea surrogates were discovered. Extensive SAR of the thiazole ring is described. The most potent compound 7j showed good P2Y(1) binding (K-i = 12 nM), moderate antagonism of platelet aggregation (PA IC50 = 5.2 mu M) and acceptable PK in rats. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.05.025

文献信息

• 2-Aminothiazole based P2Y1 antagonists as novel antiplatelet agents
  作者：Zulan Pi、James Sutton、John Lloyd、Ji Hua、Laura Price、Qimin Wu、Ming Chang、Joanna Zheng、Robert Rehfuss、Christine S. Huang、Ruth R. Wexler、Patrick Y.S. Lam

  DOI：10.1016/j.bmcl.2013.05.025

  日期：2013.7

  ADP receptors, P2Y(1) and P2Y(12) have been recognized as potential targets for antithrombotic drugs. A series of P2Y(1) antagonists that contain 2-aminothiazoles as urea surrogates were discovered. Extensive SAR of the thiazole ring is described. The most potent compound 7j showed good P2Y(1) binding (K-i = 12 nM), moderate antagonism of platelet aggregation (PA IC50 = 5.2 mu M) and acceptable PK in rats. (C) 2013 Elsevier Ltd. All rights reserved.