5-[[[2,3-difluoro-4-(2-fluoro-4-iodoanilino)-5-(2-hydroxyethoxycarbamoyl)phenyl]methylideneamino]oxymethyl]furan-2-carboxylic acid | 1121640-09-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 呋喃
• 英文名称: 5-[[[2,3-difluoro-4-(2-fluoro-4-iodoanilino)-5-(2-hydroxyethoxycarbamoyl)phenyl]methylideneamino]oxymethyl]furan-2-carboxylic acid
• CAS: 1121640-09-2
• 化学式: C₂₂H₁₇F₃IN₃O₇
• 分子量: 619.293
• InChiKey: IJLWYAIXDSWIRZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  36
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  143
• 氢给体数：
  4
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-5-formyl-N-(2-hydroxyethoxy)benzamide 、 5-(Aminooxymethyl)furan-2-carboxylic acid 生成 5-[[[2,3-difluoro-4-(2-fluoro-4-iodoanilino)-5-(2-hydroxyethoxycarbamoyl)phenyl]methylideneamino]oxymethyl]furan-2-carboxylic acid
  参考文献：
  名称：

  Beyond the MEK-pocket: Can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK?

  摘要：

  An approach and preliminary results for utilizing legacy MEK inhibitors as templates for a reiterative structural based design and synthesis of novel, type III NCKIs (non-classical kinase inhibitors) is described. Evidence is provided that the MEK-pocket or pockets closely related to it may exist in kinases other than MEK. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.10.108