Tert-butyl 4-[2-(4-cyanophenyl)-10,10-difluoro-4-oxo-5-[(2-pyrimidin-5-ylphenyl)methyl]furo[2,3-c][1]benzazepin-8-yl]piperidine-1-carboxylate | 1435947-07-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: Tert-butyl 4-[2-(4-cyanophenyl)-10,10-difluoro-4-oxo-5-[(2-pyrimidin-5-ylphenyl)methyl]furo[2,3-c][1]benzazepin-8-yl]piperidine-1-carboxylate
• 英文别名: tert-butyl 4-[2-(4-cyanophenyl)-10,10-difluoro-4-oxo-5-[(2-pyrimidin-5-ylphenyl)methyl]furo[2,3-c][1]benzazepin-8-yl]piperidine-1-carboxylate
• CAS: 1435947-07-1
• 化学式: C₄₀H₃₅F₂N₅O₄
• 分子量: 687.746
• InChiKey: KKEMKKDIBJVJHZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  51
• 可旋转键数：
  7
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  113
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  Tert-butyl 4-[2-(4-cyanophenyl)-10,10-difluoro-4-oxo-5-[(2-pyrimidin-5-ylphenyl)methyl]furo[2,3-c][1]benzazepin-8-yl]piperidine-1-carboxylate 在 三氟乙酸 作用下， 以100%的产率得到4-[10,10-Difluoro-4-oxo-8-piperidin-4-yl-5-[(2-pyrimidin-5-ylphenyl)methyl]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
• 作为产物：
  描述：

  ethyl 5-(4-cyanophenyl)-3-iodofuran-2-carboxylate 在 bis-triphenylphosphine-palladium(II) chloride 、 四氧化锇 、 Schwartz's reagent 、 四(三苯基膦)钯 、 sodium hydride 、 potassium carbonate 、 N-甲基吗啉氧化物 、 lithium hexamethyldisilazane 、 [双(2-甲氧基乙基)胺]三氟化硫 作用下， 生成 Tert-butyl 4-[2-(4-cyanophenyl)-10,10-difluoro-4-oxo-5-[(2-pyrimidin-5-ylphenyl)methyl]furo[2,3-c][1]benzazepin-8-yl]piperidine-1-carboxylate
  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.