(1R,2S)-ethyl 2-(hydroxycarbamoyl)-1-(4-((2-(trifluoromethyl)quinolin-4-yl)methoxy)benzyl)cyclopropanecarboxylate | 556105-22-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: (1R,2S)-ethyl 2-(hydroxycarbamoyl)-1-(4-((2-(trifluoromethyl)quinolin-4-yl)methoxy)benzyl)cyclopropanecarboxylate
• 英文别名: ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]methyl]cyclopropane-1-carboxylate
• CAS: 556105-22-7
• 化学式: C₂₅H₂₃F₃N₂O₅
• 分子量: 488.463
• InChiKey: GBUGLSYBWAMTLA-DVECYGJZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  35
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  97.8
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  在 三乙基硅烷 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 (1R,2S)-ethyl 2-(hydroxycarbamoyl)-1-(4-((2-(trifluoromethyl)quinolin-4-yl)methoxy)benzyl)cyclopropanecarboxylate
  参考文献：
  名称：

  Discovery of novel hydroxamates as highly potent tumor necrosis factor-α converting enzyme inhibitors. Part II: Optimization of the S3′ pocket

  摘要：

  A series of cyclopropyl hydroxamic acids were prepared. Many of the compounds displayed picomolar affinity for the TACE enzyme while maintaining good to excellent selectivity profiles versus MMP-1, -2, -3, -7, -14, and ADAM-10. X-ray analysis of an inhibitor in the TACE active site indicated that the molecules bound to the enzyme in the S1'-S3' pocket.

  DOI：

  10.1016/j.bmcl.2008.09.045

文献信息

• US7598242B2
  申请人：——

  公开号：US7598242B2

  公开（公告）日：2009-10-06
• [EN] COMPOUNDS FOR THE TREATMENT OF INFLAMMATORY DISORDERS<br/>[FR] COMPOSES DESTINES AU TRAITEMENT DE TROUBLES INFLAMMATOIRES
  申请人：SCHERING CORP

  公开号：WO2003053915A2

  公开（公告）日：2003-07-03

  This invention relates to compounds of the Formula (I):(Chemical formula should be inserted here as it appears on abstract in paper form)(I)or a pharmaceutically acceptable salt, solvate or isomer thereof, which can be useful for the treatment of diseases or conditions mediated by MMPs, TNF-alpha or combinations thereof.