5-[[[2-(4-chlorophenyl)sulfonylacetyl]hydrazinylidene]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid | 1121640-18-3

• 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: 5-[[[2-(4-chlorophenyl)sulfonylacetyl]hydrazinylidene]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid
• CAS: 1121640-18-3
• 化学式: C₂₂H₁₄ClF₃IN₃O₅S
• 分子量: 651.789
• InChiKey: LIPBUDUJYLHQGE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.73
• 重原子数：
  36.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  124.93
• 氢给体数：
  3.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)-5-formylbenzoic acid 、 (4-氯苯磺酰基)乙酸肼 生成 5-[[[2-(4-chlorophenyl)sulfonylacetyl]hydrazinylidene]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic 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

文献信息

• 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?
  作者：Haile Tecle、Jianxing Shao、Yanhong Li、Michael Kothe、Steven Kazmirski、Julie Penzotti、Yuan-Hua Ding、Jeffrey Ohren、Deb Moshinsky、Rocco Coli、Nidhi Jhawar、Emilia Bora、Suzanne Jacques-O’Hagan、Joe Wu

  DOI：10.1016/j.bmcl.2008.10.108

  日期：2009.1

  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.