3-(2-nitrophenylamino)-6,11-dihydro-dibenzo[b,e]thiepin-11-one | 915034-58-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并硫平类
• 英文名称: 3-(2-nitrophenylamino)-6,11-dihydro-dibenzo[b,e]thiepin-11-one
• 英文别名: 3-(2-nitroanilino)-6,11-dihydrodibenzo[b,e]thiepin-11-one；3-(2-nitroanilino)-6H-benzo[c][1]benzothiepin-11-one
• CAS: 915034-58-1
• 化学式: C₂₀H₁₄N₂O₃S
• 分子量: 362.409
• InChiKey: FPLGQMBBESXXKV-UHFFFAOYSA-N

物化性质

• 熔点：
  186-188 °C
• 沸点：
  576.9±50.0 °C(Predicted)
• 密度：
  1.406±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  26
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  100
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-(2-nitrophenylamino)-6,11-dihydro-dibenzo[b,e]thiepin-11-one 在 盐酸 、 tin 、 sodium hydroxide 作用下， 以 水 、 异丙醇 为溶剂， 反应 2.0h， 以43.4%的产率得到3-(2-aminoanilino)-6,11-dihydrodibenzo[b,e]thiepin-11-one
  参考文献：
  名称：

  WO2006/120010

  摘要：

  公开号：
• 作为产物：
  描述：

  苯酞 在 盐酸 、 sodium hydride 作用下， 以 环丁砜 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 3-(2-nitrophenylamino)-6,11-dihydro-dibenzo[b,e]thiepin-11-one
  参考文献：
  名称：

  Design, Synthesis, and Biological Evaluation of Phenylamino-Substituted 6,11-Dihydro-dibenzo[b,e]oxepin-11-ones and Dibenzo[a,d]cycloheptan-5-ones:  Novel p38 MAP Kinase Inhibitors

  摘要：

  The pathogenesis of chronic inflammatory diseases is promoted by various pro-inflammatory cytokines. p38 MAP kinase seems to be a valid target as it controls proinflammatory cytokine levels on both transcriptional and translational levels. Starting from benzophenone-type inhibitors, a rigidisation strategy lead to 3-amino-6,11-dihydro-dibenzo[b,e]thiepin-11-one, phenylamino-substituted 6,11-dihydro-dibenzo[b,e]oxepin-11-ones, and dibenzo[a,d]cyclohepten-5-ones. Synthesis, p38 inhibition, and CYP-inhibition of selected compounds are described.

  DOI：

  10.1021/jm061072p

文献信息

• Dibenzocycloheptane compounds and pharmaceuticals containing these compounds
  申请人：Laufer Stefan

  公开号：US20090105327A1

  公开（公告）日：2009-04-23

  The present invention relates to compounds of the formula I in which R1, R2, R3, R4, X and Y have the meanings indicated in the description. These compounds have immunomodulating effects, as well as an inhibiting or regulating effect on the release of IL-1β and/or TNF-α. They can therefore be used for the treatment of diseases associated with a disturbance of the immune system.

  本发明涉及式I的化合物，其中R1、R2、R3、R4、X和Y具有描述中所示的含义。这些化合物具有免疫调节作用，以及对IL-1β和/或TNF-α的释放具有抑制或调节作用。因此，它们可用于治疗与免疫系统紊乱相关的疾病。
• WO2006/120010
  申请人：——

  公开号：——

  公开（公告）日：——
• Design, Synthesis, and Biological Evaluation of Phenylamino-Substituted 6,11-Dihydro-dibenzo[<i>b</i>,<i>e</i>]oxepin-11-ones and Dibenzo[<i>a</i>,<i>d</i>]cycloheptan-5-ones:  Novel p38 MAP Kinase Inhibitors
  作者：Stefan A. Laufer、Gabriele M. Ahrens、Solveigh C. Karcher、Jörg S. Hering、Raimund Niess

  DOI：10.1021/jm061072p

  日期：2006.12.1

  The pathogenesis of chronic inflammatory diseases is promoted by various pro-inflammatory cytokines. p38 MAP kinase seems to be a valid target as it controls proinflammatory cytokine levels on both transcriptional and translational levels. Starting from benzophenone-type inhibitors, a rigidisation strategy lead to 3-amino-6,11-dihydro-dibenzo[b,e]thiepin-11-one, phenylamino-substituted 6,11-dihydro-dibenzo[b,e]oxepin-11-ones, and dibenzo[a,d]cyclohepten-5-ones. Synthesis, p38 inhibition, and CYP-inhibition of selected compounds are described.