Benzyl 4-(3-formyl-4-nitrophenyl)piperazine-1-carboxylate | 1312579-02-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: Benzyl 4-(3-formyl-4-nitrophenyl)piperazine-1-carboxylate
• 英文别名: benzyl 4-(3-formyl-4-nitrophenyl)piperazine-1-carboxylate
• CAS: 1312579-02-4
• 化学式: C₁₉H₁₉N₃O₅
• 分子量: 369.377
• InChiKey: HXUATCZQHDCVPQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  95.7
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  Benzyl 4-(3-formyl-4-nitrophenyl)piperazine-1-carboxylate 在 bis-triphenylphosphine-palladium(II) chloride 、 2,2,6,6-tetramethylpiperidinylmagnesium chloride lithium chloride complex 、 sodium hydride 、 potassium carbonate 、 溶剂黄146 、 lithium hexamethyldisilazane 、 锌 作用下， 生成
  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：

  苄基-1-哌嗪碳酸酯 、 5-氟-2-硝基苯甲醛 在 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 15.0h， 以86%的产率得到Benzyl 4-(3-formyl-4-nitrophenyl)piperazine-1-carboxylate
  参考文献：
  名称：

  [EN] FUSED TRICYCLIC COMPOUNDS FOR THE TREATMENT OF INFLAMMATORY DISORDERS
  [FR] COMPOSÉS TRICYCLIQUES FUSIONNÉS POUR LE TRAITEMENT DE TROUBLES INFLAMMATOIRES

  摘要：

  本发明涉及具有以下式（I）的某些含有内酰胺环的化合物及其药用盐，其中D、E、X1、R1、R2、R3、R4、R9和R10如所述。此外，本发明涉及至少包含一种这样的化合物的药用组合物，并且用于治疗或预防各种炎症性疾病，如类风湿性关节炎、炎症性肠病、牛皮癣、哮喘和慢性阻塞性肺疾病的方法。

  公开号：

  WO2011075375A1

文献信息

• [EN] FUSED TRICYCLIC COMPOUNDS FOR THE TREATMENT OF INFLAMMATORY DISORDERS<br/>[FR] COMPOSÉS TRICYCLIQUES FUSIONNÉS POUR LE TRAITEMENT DE TROUBLES INFLAMMATOIRES
  申请人：SCHERING CORP

  公开号：WO2011075375A1

  公开（公告）日：2011-06-23

  The present invention relates to certain lactam ring-containing compounds of the Formula (I) and pharmaceutically acceptable salts thereof, wherein D, E, X1, R1, R2, R3, R4, R9, and R10 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.

  本发明涉及具有以下式（I）的某些含有内酰胺环的化合物及其药用盐，其中D、E、X1、R1、R2、R3、R4、R9和R10如所述。此外，本发明涉及至少包含一种这样的化合物的药用组合物，并且用于治疗或预防各种炎症性疾病，如类风湿性关节炎、炎症性肠病、牛皮癣、哮喘和慢性阻塞性肺疾病的方法。
• 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.
• Facile synthesis of tetracyclic azepine and oxazocine derivatives and their potential as MAPKAP-K2 (MK2) inhibitors
  作者：Ashwin U. Rao、Dong Xiao、Xianhai Huang、Wei Zhou、James Fossetta、Dan Lundell、Fang Tian、Prashant Trivedi、Robert Aslanian、Anandan Palani

  DOI：10.1016/j.bmcl.2011.11.113

  日期：2012.1

  Facile synthesis of two new series of tetracyclic azepine and oxazocine analogs is described. These analogs were evaluated for their potential as MAPKAP-K2 (MK2) inhibitors and several were found to be potent at inhibiting MK2 with a non-ATP competitive binding mode. Published by Elsevier Ltd.
• 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.