1.4-Dihydro-3-methyl-1-phenylpyrazolo<4.3-c><1.2>benzothiazin-5.5-dioxid | 17833-88-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1.4-Dihydro-3-methyl-1-phenylpyrazolo<4.3-c><1.2>benzothiazin-5.5-dioxid
• 英文别名: 3-methyl-1-phenyl-1,4-dihydro-benzo[e]pyrazolo[4,3-c][1,2]thiazine 5,5-dioxide；3-methyl-1-phenyl-4H-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
• CAS: 17833-88-4
• 化学式: C₁₆H₁₃N₃O₂S
• 分子量: 311.364
• InChiKey: UZLASQGTIMZPAF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  72.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  苯肼,盐酸盐 、 3-acetyl-4-hydroxy-2H-1,2-benzothiazine 1,1-dioxide 以 N,N-二甲基甲酰胺 为溶剂， 100.0 ℃ 、500.01 kPa 条件下， 生成 1.4-Dihydro-3-methyl-1-phenylpyrazolo<4.3-c><1.2>benzothiazin-5.5-dioxid
  参考文献：
  名称：

  The Pyrazolobenzothiazine Core as a New Chemotype of p38 Alpha Mitogen-Activated Protein Kinase Inhibitors

  摘要：

  The identification, synthesis, biological activity, and binding mode prediction of a series of pyrazolobenzothiazines as novel p38α MAPK inhibitors are reported. Some of these compounds showed interesting activity in both p38α MAPK and TNF‐α release assays. Derivative 6 emerged as the most interesting compound with IC50 (p38α) = 0.457 μm, IC50 (TNF‐α) = 0.5 μm and a promising kinase selectivity profile. The obtained results strongly indicate the pyrazolobenzothiazine core as a new p38α inhibitor chemotype worthy of future chemical optimization efforts directed toward identifying a new generation of anti‐inflammatory agents.

  DOI：

  10.1111/cbdd.12516