5-carbamimidoyl-1H-benzoimidazol-2-ylacetic acid ethyl ester

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 5-carbamimidoyl-1H-benzoimidazol-2-ylacetic acid ethyl ester
• 英文别名: ethyl 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)acetate
• 化学式: C₁₂H₁₄N₄O₂
• 分子量: 246.269
• InChiKey: GBQKYZMGHHIEHA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  105
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-carbamimidoyl-1H-benzoimidazol-2-ylacetic acid ethyl ester 、 1,2-二氨基-4,5-二甲氧基苯 在 PPA 作用下， 生成 2-(5,6-Dimethoxy-1H-benzoimidazol-2-ylmethyl)-1H-benzoimidazole-5-carboxamidine
  参考文献：
  名称：

  Generation of potent coagulation protease inhibitors utilizing zinc-mediated chelation

  摘要：

  Inhibition of coagulation proteases such as thrombin, fXa, and fVIIa has been a focus of ongoing research to produce safe and effective antithrombotic agents. Herein, we describe a unique zinc-mediated chelation strategy to streamline the discovery of potert inhibitors of fIIa, fXa, and fVIIa. SAR studies that led to the development of selective inhibitors of fXa will also be detailed. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.10.023

文献信息

• Generation of potent coagulation protease inhibitors utilizing zinc-mediated chelation
  作者：Wendy B. Young、Paul Sprengeler、William D. Shrader、Yong Li、Roopa Rai、Erik Verner、Thomas Jenkins、Paul Fatheree、Aleksandr Kolesnikov、James W. Janc、Lynne Cregar、Kyle Elrod、Brad Katz

  DOI：10.1016/j.bmcl.2005.10.023

  日期：2006.2

  Inhibition of coagulation proteases such as thrombin, fXa, and fVIIa has been a focus of ongoing research to produce safe and effective antithrombotic agents. Herein, we describe a unique zinc-mediated chelation strategy to streamline the discovery of potert inhibitors of fIIa, fXa, and fVIIa. SAR studies that led to the development of selective inhibitors of fXa will also be detailed. (c) 2005 Elsevier Ltd. All rights reserved.