N-[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-pyrrolidin-1-yl-pyridazin-4-yl]-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide | 1088447-47-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻二嗪
• 英文名称: N-[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-pyrrolidin-1-yl-pyridazin-4-yl]-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide
• 英文别名: N-[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-pyrrolidin-1-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• CAS: 1088447-47-5
• 化学式: C₂₂H₃₀N₆O₆S₂
• 分子量: 538.649
• InChiKey: DHEWIAANKVYIMN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  36
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  178
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  在 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 吡啶 为溶剂， 生成 N-[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-pyrrolidin-1-yl-pyridazin-4-yl]-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide
  参考文献：
  名称：

  Novel HCV NS5B polymerase inhibitors derived from 4-(1′,1′-dioxo-1′,4′-dihydro-1′λ6-benzo[1′,2′,4′]thiadiazin-3′-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 5: Exploration of pyridazinones containing 6-amino-substituents

  摘要：

  The synthesis of 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones bearing 6-amino substituents as potent inhibitors of the HCV RNA-dependent RNA polymerase (NS5B) is described. Several of these agents also display potent antiviral activity in cell culture experiments (EC(50)<0.10 microM). In vitro DMPK data (microsome t(1/2), Caco-2 P(app)) for many of the compounds are also disclosed, and a crystal structure of a representative inhibitor complexed with the NS5B protein is discussed.

  DOI：

  10.1016/j.bmcl.2008.08.094