4-[5-[[2-(4-methoxypyridin-3-yl)phenyl]methyl]-4-oxo-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-2-yl]benzonitrile | 1435946-91-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 4-[5-[[2-(4-methoxypyridin-3-yl)phenyl]methyl]-4-oxo-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-2-yl]benzonitrile
• CAS: 1435946-91-0
• 化学式: C₃₆H₃₁N₅O₃
• 分子量: 581.674
• InChiKey: CSBGNVBFRVOCQG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  44
• 可旋转键数：
  6
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  94.6
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  ethyl 5-(4-cyanophenyl)-2-furancarboxylate 在 bis-triphenylphosphine-palladium(II) chloride 、 2,2,6,6-tetramethylpiperidinylmagnesium chloride lithium chloride complex 、 碘代三甲硅烷 、 sodium hydride 、 potassium carbonate 、 溶剂黄146 、 lithium hexamethyldisilazane 、 锌 作用下， 生成 4-[5-[[2-(4-methoxypyridin-3-yl)phenyl]methyl]-4-oxo-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-2-yl]benzonitrile
  参考文献：
  名称：

  Conformation constraint of anilides enabling the discovery of tricyclic lactams as potent MK2 non-ATP competitive inhibitors

  摘要：

  Conformation restriction of linear N-alkylanilide MK2 inhibitors to their E-conformer was developed. This strategy enabled rapid advance in identifying a series of potent non-ATP competitive inhibitors that exhibited cell based activity in anti-TNF alpha assay. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.03.109

文献信息

• Conformation constraint of anilides enabling the discovery of tricyclic lactams as potent MK2 non-ATP competitive inhibitors
  作者：Dong Xiao、Anandan Palani、Xianhai Huang、Michael Sofolarides、Wei Zhou、Xiao Chen、Robert Aslanian、Zhuyan Guo、James Fossetta、Fang Tian、Prashant Trivedi、Peter Spacciapoli、Charles E. Whitehurst、Daniel Lundell

  DOI：10.1016/j.bmcl.2013.03.109

  日期：2013.6

  Conformation restriction of linear N-alkylanilide MK2 inhibitors to their E-conformer was developed. This strategy enabled rapid advance in identifying a series of potent non-ATP competitive inhibitors that exhibited cell based activity in anti-TNF alpha assay. (C) 2013 Elsevier Ltd. All rights reserved.