4-氯-7-(1-甲基乙氧基)-6-硝基-3-喹啉甲腈 | 919482-03-4

• 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
• 中文名称: 4-氯-7-(1-甲基乙氧基)-6-硝基-3-喹啉甲腈
• 英文名称: 4-Chloro-7-isopropoxy-6-nitro-quinoline-3-carbonitrile
• 英文别名: 3-Quinolinecarbonitrile, 4-chloro-7-(1-methylethoxy)-6-nitro-；4-chloro-6-nitro-7-propan-2-yloxyquinoline-3-carbonitrile
• CAS: 919482-03-4
• 化学式: C₁₃H₁₀ClN₃O₃
• 分子量: 291.694
• InChiKey: YYTBPNXBRRHQBI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  91.7
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-氯-7-(1-甲基乙氧基)-6-硝基-3-喹啉甲腈 以 乙醇 为溶剂， 反应 12.0h， 生成 6-amino-4-(3-chloro-4-fluoro-phenylamino)-7-isopropoxy-quinoline-3-carbonitrile
  参考文献：
  名称：

  Inhibition of Tpl2 kinase and TNFα production with quinoline-3-carbonitriles for the treatment of rheumatoid arthritis

  摘要：

  The synthesis and structure-activity studies of a series of quinoline-3-carbonitriles as inhibitors of Tpl2 kinase are described. Potent inhibitors of Tpl2 kinase with selectivity against a panel of selected kinases in enzymatic assays and specificity in cell-based phosphorylation assays in LPS-treated human monocytes were identified. Selected inhibitors with moderate activity in human whole blood assay effectively inhibited LPS/D-Gal induced TNFalpha release when administered intraperitoneally in mice.

  DOI：

  10.1016/j.bmcl.2006.08.102
• 作为产物：
  描述：

  4-羟基-7-(1-甲基乙氧基)-6-硝基-3-喹啉甲腈 生成 4-氯-7-(1-甲基乙氧基)-6-硝基-3-喹啉甲腈
  参考文献：
  名称：

  Inhibition of Tpl2 kinase and TNFα production with quinoline-3-carbonitriles for the treatment of rheumatoid arthritis

  摘要：

  The synthesis and structure-activity studies of a series of quinoline-3-carbonitriles as inhibitors of Tpl2 kinase are described. Potent inhibitors of Tpl2 kinase with selectivity against a panel of selected kinases in enzymatic assays and specificity in cell-based phosphorylation assays in LPS-treated human monocytes were identified. Selected inhibitors with moderate activity in human whole blood assay effectively inhibited LPS/D-Gal induced TNFalpha release when administered intraperitoneally in mice.

  DOI：

  10.1016/j.bmcl.2006.08.102