N-[5-fluoro-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1H-pyrazolo[3,4-b]pyridin-3-yl]cyclopropanecarboxamide | 1011297-55-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: N-[5-fluoro-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1H-pyrazolo[3,4-b]pyridin-3-yl]cyclopropanecarboxamide
• CAS: 1011297-55-4
• 化学式: C₂₁H₂₀F₄N₆O₃S
• 分子量: 512.488
• InChiKey: PDHCFSTZKBTAKN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  35
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  120
• 氢给体数：
  2
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  N-(5-fluoro-6-piperazin-1-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)cyclopropanecarboxamide 、 2-三氟甲基苯磺酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 N-[5-fluoro-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1H-pyrazolo[3,4-b]pyridin-3-yl]cyclopropanecarboxamide
  参考文献：
  名称：

  Novel heterocycle-substituted pyrimidines as inhibitors of NF-κB transcription regulation related to TNF-α cytokine release

  摘要：

  Novel heterocyclic ring-substituted pyrimidines have been designed as inhibitors of glycogen synthase kinase-3 beta (GSK-3P) from the modification of known inhibitors. Several potent inhibitors exhibiting nanomolar activities were discovered against GSK-3 beta kinase as well as in an NF-kappa B reporter gene assay. Based on the results from in vitro TNF-alpha release inhibition and in vivo endotoxima, these inhibitors are expected to be useful candidates for treatment of inflammation-related diseases. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.11.064

文献信息

• Novel heterocycle-substituted pyrimidines as inhibitors of NF-κB transcription regulation related to TNF-α cytokine release
  作者：Hyung-Ho Ha、Jee Seon Kim、B. Moon Kim

  DOI：10.1016/j.bmcl.2007.11.064

  日期：2008.1

  Novel heterocyclic ring-substituted pyrimidines have been designed as inhibitors of glycogen synthase kinase-3 beta (GSK-3P) from the modification of known inhibitors. Several potent inhibitors exhibiting nanomolar activities were discovered against GSK-3 beta kinase as well as in an NF-kappa B reporter gene assay. Based on the results from in vitro TNF-alpha release inhibition and in vivo endotoxima, these inhibitors are expected to be useful candidates for treatment of inflammation-related diseases. (c) 2007 Elsevier Ltd. All rights reserved.