| 1236432-61-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• CAS: 1236432-61-3
• 化学式: C₁₁H₉ClN₆O₂S
• 分子量: 324.75
• InChiKey: JFCWLVBXFDWJHW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  21.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  126.65
• 氢给体数：
  3.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  哌嗪 、 在 sodium tetrahydroborate 作用下， 以 二甲基亚砜 为溶剂， 反应 0.08h， 生成 N-(3-aminosulfonylphenyl)-2-(piperazin-1-yl)-9H-purin-6-amine
  参考文献：
  名称：

  Discovery of novel purine derivatives with potent and selective inhibitory activity against c-Src tyrosine kinase

  摘要：

  We report here the discovery of novel purine derivatives with potent and selective inhibitory activity against c-Src tyrosine kinase by adopting a strategy integrating focused combinatorial library design, virtual screening, chemical synthesis, and bioassay. Thirty two compounds were selected and synthesized. All compounds showed potent inhibitory activity against c-Src kinase with IC50 values ranging from 3.14 mu M to 0.02 mu M. Compound 5i was identified as one of the most potent agent with an IC50 120 times lower than those of the hits. The high hit rate (100%) and the potency of the new Src kinase inhibitors demonstrated the efficiency of the strategy for the focused library design and virtual screening. The novel active chemical entities reported here should be good leads for further development of purine-based anticancer drugs targeting Src tyrosine kinase. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.05.032
• 作为产物：
  描述：

  间氨基苯磺酰胺 、 2,6-二氯嘌呤 以 戊醇 为溶剂， 反应 5.0h， 生成
  参考文献：
  名称：

  Discovery of novel purine derivatives with potent and selective inhibitory activity against c-Src tyrosine kinase

  摘要：

  We report here the discovery of novel purine derivatives with potent and selective inhibitory activity against c-Src tyrosine kinase by adopting a strategy integrating focused combinatorial library design, virtual screening, chemical synthesis, and bioassay. Thirty two compounds were selected and synthesized. All compounds showed potent inhibitory activity against c-Src kinase with IC50 values ranging from 3.14 mu M to 0.02 mu M. Compound 5i was identified as one of the most potent agent with an IC50 120 times lower than those of the hits. The high hit rate (100%) and the potency of the new Src kinase inhibitors demonstrated the efficiency of the strategy for the focused library design and virtual screening. The novel active chemical entities reported here should be good leads for further development of purine-based anticancer drugs targeting Src tyrosine kinase. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.05.032