2-chloroethyl ({3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydro-1,8-naphthyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}amino)sulfonylcarbamate | 691361-93-0

• 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: 2-chloroethyl ({3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydro-1,8-naphthyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}amino)sulfonylcarbamate
• 英文别名: 2-chloroethyl N-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]carbamate
• CAS: 691361-93-0
• 化学式: C₂₃H₂₅ClN₆O₈S₂
• 分子量: 613.072
• InChiKey: GRZUQDOYLTVPSO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  40
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  213
• 氢给体数：
  4
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  2-chloroethyl ({3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydro-1,8-naphthyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}amino)sulfonylcarbamate 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 6.0h， 以82%的产率得到2-Oxo-oxazolidine-3-sulfonic acid {3-[4-hydroxy-1-(3-methyl-butyl)-2-oxo-1,2-dihydro-[1,8]naphthyridin-3-yl]-1,1-dioxo-1,4-dihydro-1λ⁶-benzo[1,2,4]thiadiazin-7-yl}-amide
  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：

  -3-(7-amino-1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2(1H)-one 、 2-chloroethyl chlorosulfonylcarbamate 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 22.0h， 生成 2-chloroethyl ({3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydro-1,8-naphthyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}amino)sulfonylcarbamate
  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

• Anti-infective agents
  申请人：——

  公开号：US20040167123A1

  公开（公告）日：2004-08-26

  The present invention provides an HCV polymerase inhibiting compound having the formula (I) 1 and a composition comprising a therapeutically effective amount of said compound. The present invention also provides a method for inhibiting hepatitis C virus (HCV) polymerase, a method for inhibiting HCV viral replication, and a method for treating or preventing HCV infection. Processes for making said compounds, and synthetic intermediates employed in said processes, are also provided.

  本发明提供了一种具有式（I）1的HCV聚合酶抑制化合物以及包含所述化合物的治疗有效量的组合物。本发明还提供了一种抑制丙型肝炎病毒（HCV）聚合酶的方法，一种抑制HCV病毒复制的方法，以及一种治疗或预防HCV感染的方法。还提供了制备所述化合物的过程以及所述过程中使用的合成中间体。
• 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.