3-Quinolinecarbonitrile,4-[(3-chloro-4-fluorophenyl)amino]-7-(1-methylethoxy)-6-nitro- | 919482-05-6

• 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
• 英文名称: 3-Quinolinecarbonitrile,4-[(3-chloro-4-fluorophenyl)amino]-7-(1-methylethoxy)-6-nitro-
• 英文别名: 4-(3-Chloro-4-fluoro-phenylamino)-7-isopropoxy-6-nitro-quinoline-3-carbonitrile
• CAS: 919482-05-6
• 化学式: C₁₉H₁₄ClFN₄O₃
• 分子量: 400.797
• InChiKey: PMTWPCGMSLCLRE-UHFFFAOYSA-N

物化性质

• 沸点：
  561.1±50.0 °C(Predicted)
• 密度：
  1.45±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.34
• 重原子数：
  28.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  101.08
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  3-Quinolinecarbonitrile,4-[(3-chloro-4-fluorophenyl)amino]-7-(1-methylethoxy)-6-nitro- 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：

  (Z)-2-Cyano-3-(3-isopropoxy-4-nitro-phenylamino)-acrylic acid ethyl ester 以 乙醇 为溶剂， 反应 12.0h， 生成 3-Quinolinecarbonitrile,4-[(3-chloro-4-fluorophenyl)amino]-7-(1-methylethoxy)-6-nitro-
  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