3-[[4-[2-(4-Methylpiperazin-1-yl)pyridin-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide | 1402452-00-9

• 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: 3-[[4-[2-(4-Methylpiperazin-1-yl)pyridin-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide
• 英文别名: 3-[[4-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide
• CAS: 1402452-00-9
• 化学式: C₂₀H₂₃N₇O₂S
• 分子量: 425.514
• InChiKey: WWIORRXZBVZYMW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  30
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  126
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  间氨基苯磺酰胺 在 硝酸 、 sodium ethanolate 作用下， 以 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.25h， 生成 3-[[4-[2-(4-Methylpiperazin-1-yl)pyridin-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide
  参考文献：
  名称：

  Identification of pyrimidine derivatives as hSMG-1 inhibitors

  摘要：

  hSMG-1 kinase plays a dual role in a highly conserved RNA surveillance pathway termed nonsense-mediated RNA decay (NMD) and in cellular genotoxic stress response. Since deregulation of cellular responses to stress contributes to tumor growth and resistance to chemotherapy, hSMG-1 is a potential target for cancer treatment. From our screening efforts, we have identified pyrimidine derivatives as hSMG-1 kinase inhibitors. We report structure-based optimization of this pan-kinase scaffold to improve its biochemical profile and overall kinome selectivity, including mTOR and CDK, to generate the first reported selective hSMG-1 tool compound. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.08.107

文献信息

• Identification of pyrimidine derivatives as hSMG-1 inhibitors
  作者：Ariamala Gopalsamy、Eric M. Bennett、Mengxiao Shi、Wei-Guo Zhang、Joel Bard、Ker Yu

  DOI：10.1016/j.bmcl.2012.08.107

  日期：2012.11

  hSMG-1 kinase plays a dual role in a highly conserved RNA surveillance pathway termed nonsense-mediated RNA decay (NMD) and in cellular genotoxic stress response. Since deregulation of cellular responses to stress contributes to tumor growth and resistance to chemotherapy, hSMG-1 is a potential target for cancer treatment. From our screening efforts, we have identified pyrimidine derivatives as hSMG-1 kinase inhibitors. We report structure-based optimization of this pan-kinase scaffold to improve its biochemical profile and overall kinome selectivity, including mTOR and CDK, to generate the first reported selective hSMG-1 tool compound. (C) 2012 Elsevier Ltd. All rights reserved.