| 959932-01-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• CAS: 959932-01-5
• 化学式: C₁₆H₁₅N₃O₂S
• 分子量: 313.38
• InChiKey: SNLOOOKQLNMAFC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.86
• 重原子数：
  22.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  85.08
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 氢溴酸 、 sodium nitrite 、 copper(I) bromide 作用下， 生成 N-(4-(5-bromoquinolin-3-yl)phenyl)methanesulfonamide
  参考文献：
  名称：

  3,5-Disubstituted quinolines as novel c-Jun N-terminal kinase inhibitors

  摘要：

  The structure-based design and synthesis of a novel series of c-Jun N-terminal kinase (JNK) inhibitors with selectivity against p38 is reported. The unique structure of 3,5-disubstituted quinolines (2) was developed from the previously reported 4-(2,7-phenanthrolin-9-yl)phenol (1). The X-ray crystal structure of 16a in JNK3 reveals an unexpected binding mode for this new scaffold with protein.

  DOI：

  10.1016/j.bmcl.2007.08.054
• 作为产物：
  描述：

  N-(4-(5-nitroquinolin-3-yl)phenyl)methanesulfonamide 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 生成
  参考文献：
  名称：

  3,5-Disubstituted quinolines as novel c-Jun N-terminal kinase inhibitors

  摘要：

  The structure-based design and synthesis of a novel series of c-Jun N-terminal kinase (JNK) inhibitors with selectivity against p38 is reported. The unique structure of 3,5-disubstituted quinolines (2) was developed from the previously reported 4-(2,7-phenanthrolin-9-yl)phenol (1). The X-ray crystal structure of 16a in JNK3 reveals an unexpected binding mode for this new scaffold with protein.

  DOI：

  10.1016/j.bmcl.2007.08.054