4-hydroxy-3-(7-hydroxy-1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,1-diisopentyl-2(1H)-napthalenone | 847440-67-9

• 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: 4-hydroxy-3-(7-hydroxy-1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,1-diisopentyl-2(1H)-napthalenone
• 英文别名: 4-hydroxy-3-(7-hydroxy-1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-1,1-diisopentyl-2(1H)-naphthalenone；4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,1-bis(3-methylbutyl)naphthalen-2-one
• CAS: 847440-67-9
• 化学式: C₂₇H₃₂N₂O₅S
• 分子量: 496.627
• InChiKey: HNSVTBYBXIAPSV-UHFFFAOYSA-N

物化性质

• 沸点：
  670.5±65.0 °C(Predicted)
• 密度：
  1.32±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  35
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  124
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-hydroxy-3-(7-hydroxy-1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,1-diisopentyl-2(1H)-napthalenone 、 2-碘乙酰胺 在 四丁基碘化铵 、 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 2-{[3-(1-hydroxy-4,4-diisopentyl-3-oxo-3,4-dihydro-2-naphthalenyl)-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl]oxy}acetamide
  参考文献：
  名称：

  Hepatitis C NS5B polymerase inhibitors: 4,4-Dialkyl-1-hydroxy-3-oxo-3,4-dihydronaphthalene-3-yl benzothiadiazine derivatives

  摘要：

  4,4-Dialkyl-1-hydroxy-3-oxo-3.4-dihydronaphthalene-3-yl benzothiadiazine derivatives were synthesized and evaluated as inhibitors of genotypes 1a and 1b HCV NS5B polymerase. A number of these compounds exhibited potent activity against genotypes 1a and 1b HCV polymerase in both enzymatic and cell culture activities. A representative compound also showed favorable pharmacokinetics in the rat. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.06.043
• 作为产物：
  描述：

  3-[7-(benzyloxy)-1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl]-4-hydroxy-1,1-diisopentyl-2(1H)-napthalenone 在 10% Pd/C 、 氢气 作用下， 以 乙酸乙酯 为溶剂， 生成 4-hydroxy-3-(7-hydroxy-1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,1-diisopentyl-2(1H)-napthalenone
  参考文献：
  名称：

  Hepatitis C NS5B polymerase inhibitors: 4,4-Dialkyl-1-hydroxy-3-oxo-3,4-dihydronaphthalene-3-yl benzothiadiazine derivatives

  摘要：

  4,4-Dialkyl-1-hydroxy-3-oxo-3.4-dihydronaphthalene-3-yl benzothiadiazine derivatives were synthesized and evaluated as inhibitors of genotypes 1a and 1b HCV NS5B polymerase. A number of these compounds exhibited potent activity against genotypes 1a and 1b HCV polymerase in both enzymatic and cell culture activities. A representative compound also showed favorable pharmacokinetics in the rat. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.06.043

文献信息

• Anti-infective agents
  申请人：Hutchinson K. Douglas

  公开号：US20050107364A1

  公开（公告）日：2005-05-19

  Compounds having the formula are hepatitis C (HCV) polymerase inhibitors. Also disclosed are a composition and method for inhibiting hepatitis C (HCV) polymerase, processes for making the compounds, and synthetic intermediates employed in the processes.

  具有该公式的化合物是丙型肝炎（HCV）聚合酶抑制剂。还公开了一种用于抑制丙型肝炎（HCV）聚合酶的组成和方法，用于制造这些化合物的过程，以及在这些过程中使用的合成中间体。
• Anti-Infective Agents
  申请人：Hutchinson Douglas K.

  公开号：US20080193413A1

  公开（公告）日：2008-08-14

  Compounds having the formula are hepatitis C(HCV) polymerase inhibitors. Also disclosed are a composition and method for inhibiting hepatitis C(HCV) polymerase, processes for making the compounds, and synthetic intermediates employed in the processes.

  具有公式的化合物是丙型肝炎（HCV）聚合酶抑制剂。还公开了一种用于抑制丙型肝炎（HCV）聚合酶的组合物和方法，制备化合物的过程以及用于该过程的合成中间体。
• US7378414B2
  申请人：——

  公开号：US7378414B2

  公开（公告）日：2008-05-27
• US7538105B2
  申请人：——

  公开号：US7538105B2

  公开（公告）日：2009-05-26