N-(2-((3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino)ethyl)isobutyramide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-(2-((3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino)ethyl)isobutyramide
• 英文别名: N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylpropanamide
• 化学式: C₂₂H₂₉N₅O₃
• 分子量: 411.504
• InChiKey: DNJZVYYJYOBRHR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  30
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  89.8
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  7-chloro-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine 在 N,N'-二环己基碳二亚胺 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 21.5h， 生成 N-(2-((3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino)ethyl)isobutyramide
  参考文献：
  名称：

  Highly Selective Phosphatidylinositol 4-Kinase IIIβ Inhibitors and Structural Insight into Their Mode of Action

  摘要：

  Phosphatidylinositol 4-kinase III beta is a cellular lipid kinase pivotal to pathogenesis of various RNA viruses. These viruses hijack the enzyme in order to modify the structure of intracellular membranes and use them for the construction of functional replication machinery. Selective inhibitors of this enzyme are potential broad-spectrum antiviral agents, as inhibition of this enzyme results in the arrest of replication of PI4K III beta-dependent viruses. Herein, we report a detailed study of novel selective inhibitors of PI4K III beta, which exert antiviral activity against a panel of single-stranded positive-sense RNA viruses. Our crystallographic data show that the inhibitors occupy the binding site for the adenine ring of the ATP molecule and therefore prevent the phosphorylation reaction.

  DOI：

  10.1021/acs.jmedchem.5b00499

文献信息

• Highly Selective Phosphatidylinositol 4-Kinase IIIβ Inhibitors and Structural Insight into Their Mode of Action
  作者：Ivana Mejdrová、Dominika Chalupská、Martin Kögler、Michal Šála、Pavla Plačková、Adriana Baumlová、Hubert Hřebabecký、Eliška Procházková、Milan Dejmek、Rémi Guillon、Dmytro Strunin、Jan Weber、Gary Lee、Gabriel Birkus、Helena Mertlíková-Kaiserová、Evzen Boura、Radim Nencka

  DOI：10.1021/acs.jmedchem.5b00499

  日期：2015.5.14

  Phosphatidylinositol 4-kinase III beta is a cellular lipid kinase pivotal to pathogenesis of various RNA viruses. These viruses hijack the enzyme in order to modify the structure of intracellular membranes and use them for the construction of functional replication machinery. Selective inhibitors of this enzyme are potential broad-spectrum antiviral agents, as inhibition of this enzyme results in the arrest of replication of PI4K III beta-dependent viruses. Herein, we report a detailed study of novel selective inhibitors of PI4K III beta, which exert antiviral activity against a panel of single-stranded positive-sense RNA viruses. Our crystallographic data show that the inhibitors occupy the binding site for the adenine ring of the ATP molecule and therefore prevent the phosphorylation reaction.