methyl 4-[[3-(4-hydroxy-1-isopentyl-2-oxo-1,8-naphthyridin-3-yl)-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]sulfamoylamino]benzoate | 900509-33-3

• 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: methyl 4-[[3-(4-hydroxy-1-isopentyl-2-oxo-1,8-naphthyridin-3-yl)-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]sulfamoylamino]benzoate
• 英文别名: methyl 4-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]benzoate
• CAS: 900509-33-3
• 化学式: C₂₈H₂₈N₆O₈S₂
• 分子量: 640.698
• InChiKey: IELNSSQFLLWOGI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  44
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  213
• 氢给体数：
  4
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  methyl 4-[[3-(4-hydroxy-1-isopentyl-2-oxo-1,8-naphthyridin-3-yl)-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]sulfamoylamino]benzoate 在 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 20.0h， 生成 4-[[3-(4-hydroxy-1-isopentyl-2-oxo-1,8-naphthyridin-3-yl)-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]sulfamoylamino]benzoic acid
  参考文献：
  名称：

  Inhibitors of HCV NS5B polymerase: Synthesis and structure–activity relationships of N-alkyl-4-hydroxyquinolon-3-yl-benzothiadiazine sulfamides

  摘要：

  Substituted N-alkyl-4-hydroxyquinolon-3-yl-benzothiadiazine sulfamides were investigated as inhibitors of genotype I HCV polymerase. Structure-activity relationship patterns for this class of compounds are discussed. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.04.015
• 作为产物：
  描述：

  4-sulfoamino-benzoic acid methyl ester 在 五氯化磷 、 三乙胺 作用下， 反应 6.5h， 生成 methyl 4-[[3-(4-hydroxy-1-isopentyl-2-oxo-1,8-naphthyridin-3-yl)-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]sulfamoylamino]benzoate
  参考文献：
  名称：

  Inhibitors of HCV NS5B polymerase: Synthesis and structure–activity relationships of N-alkyl-4-hydroxyquinolon-3-yl-benzothiadiazine sulfamides

  摘要：

  Substituted N-alkyl-4-hydroxyquinolon-3-yl-benzothiadiazine sulfamides were investigated as inhibitors of genotype I HCV polymerase. Structure-activity relationship patterns for this class of compounds are discussed. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.04.015

文献信息

• Inhibitors of HCV NS5B polymerase: Synthesis and structure–activity relationships of N-alkyl-4-hydroxyquinolon-3-yl-benzothiadiazine sulfamides
  作者：A. Chris Krueger、Darold L. Madigan、Wen W. Jiang、Warren M. Kati、Dachun Liu、Yaya Liu、Clarence J. Maring、Sherie Masse、Keith F. McDaniel、Tim Middleton、Hongmei Mo、Akhteruzzaman Molla、Debra Montgomery、John K. Pratt、Todd W. Rockway、Rong Zhang、Dale J. Kempf

  DOI：10.1016/j.bmcl.2006.04.015

  日期：2006.7

  Substituted N-alkyl-4-hydroxyquinolon-3-yl-benzothiadiazine sulfamides were investigated as inhibitors of genotype I HCV polymerase. Structure-activity relationship patterns for this class of compounds are discussed. (c) 2006 Elsevier Ltd. All rights reserved.