2-(4-chlorophenyl)-8-piperazin-1-yl-5-[(2-pyrimidin-5-ylphenyl)methyl]-10H-furo[2,3-c][1]benzazepin-4-one | 1312578-83-8

• 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: 2-(4-chlorophenyl)-8-piperazin-1-yl-5-[(2-pyrimidin-5-ylphenyl)methyl]-10H-furo[2,3-c][1]benzazepin-4-one
• CAS: 1312578-83-8
• 化学式: C₃₃H₂₈ClN₅O₂
• 分子量: 562.071
• InChiKey: DUPVSFMZABNMJA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  41
• 可旋转键数：
  5
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  74.5
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  Benzyl 4-[3-[[5-(4-chlorophenyl)-2-ethoxycarbonylfuran-3-yl]-hydroxymethyl]-4-nitrophenyl]piperazine-1-carboxylate 在 bis-triphenylphosphine-palladium(II) chloride 、 碘代三甲硅烷 、 sodium hydride 、 potassium carbonate 、 溶剂黄146 、 lithium hexamethyldisilazane 、 锌 作用下， 生成 2-(4-chlorophenyl)-8-piperazin-1-yl-5-[(2-pyrimidin-5-ylphenyl)methyl]-10H-furo[2,3-c][1]benzazepin-4-one
  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

• FUSED TRICYCLIC COMPOUNDS FOR THE TREATMENT OF INFLAMMATORY DISORDERS
  申请人：Xiao Dong

  公开号：US20120316154A1

  公开（公告）日：2012-12-13

  The present invention relates to certain lactam ring-containing compounds of the Formula (I) and pharmaceutically acceptable salts thereof, wherein D, E, X 1 , R 1 , R 2 , R 3 , R 4 , R 9 , and R 10 are as herein described. In addition, the invention relates to pharmaceutically acceptable compositions comprising at least one such compound, and methods of using the compounds for treating or preventing various inflammatory disorders such as rheumatoid arthritis, inflammatory bowel disease, psoriasis, asthma, and chronic obstructive pulmonary disorder.
• 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.