8-(2-Chlorophenyl)sulfanyl-2-(2,6-difluorophenoxy)-9-ethylpurine | 904914-03-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 8-(2-Chlorophenyl)sulfanyl-2-(2,6-difluorophenoxy)-9-ethylpurine
• CAS: 904914-03-0
• 化学式: C₁₉H₁₃ClF₂N₄OS
• 分子量: 418.854
• InChiKey: GUGVOSORCSDGEM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  28
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  78.1
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  8-(2-Chlorophenyl)sulfanyl-2-(2,6-difluorophenoxy)-9-ethylpurine 在 Oxone 作用下， 生成 8-(2-Chlorophenyl)sulfinyl-2-(2,6-difluorophenoxy)-9-ethylpurine
  参考文献：
  名称：

  The development of novel C-2, C-8, and N-9 trisubstituted purines as inhibitors of TNF-α production

  摘要：

  A series of C-2, C-8, and N-9 trisubstituted purine based inhibitors of TNF-alpha production are described. The most potent analogs showed low nanomolar activity against LPS-induced TNF-alpha production in a THP-1 cell based assay. The SAR of the series was optimized with the aid of X-ray co-crystal structures of these inhibitors bound with mutated p38 (mp38).

  DOI：

  10.1016/j.bmcl.2006.05.050
• 作为产物：
  描述：

  2,6-二氟苯酚 在 palladium on activated charcoal 氢气 、 N,N-二异丙基乙胺 、 三氯氧磷 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 为溶剂， 反应 33.0h， 生成 8-(2-Chlorophenyl)sulfanyl-2-(2,6-difluorophenoxy)-9-ethylpurine
  参考文献：
  名称：

  The development of novel C-2, C-8, and N-9 trisubstituted purines as inhibitors of TNF-α production

  摘要：

  A series of C-2, C-8, and N-9 trisubstituted purine based inhibitors of TNF-alpha production are described. The most potent analogs showed low nanomolar activity against LPS-induced TNF-alpha production in a THP-1 cell based assay. The SAR of the series was optimized with the aid of X-ray co-crystal structures of these inhibitors bound with mutated p38 (mp38).

  DOI：

  10.1016/j.bmcl.2006.05.050