4-oxo-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carbonitrile | 877460-89-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 4-oxo-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carbonitrile
• CAS: 877460-89-4
• 化学式: C₁₂H₆F₃N₃OS
• 分子量: 297.26
• InChiKey: SVGJQMHEZUIYEQ-UHFFFAOYSA-N

物化性质

• 密度：
  1.56±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  97
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-oxo-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carbonitrile 、 3-甲基苄溴 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 10.0h， 生成 2-(m-tolylmethylsulfanyl)-6-oxo-4-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carbonitrile
  参考文献：
  名称：

  Parallel synthesis of 5-cyano-6-aryl-2-thiouracil derivatives as inhibitors for hepatitis C viral NS5B RNA-dependent RNA polymerase

  摘要：

  From random screening of our compound libraries, we identified it hit compound with an IC50 of 27 mu M against hepatitis C viral NS5B RNA-dependent RNA polymerase. By using a parallel synthetic strategy, a series of its derivatives were synthesized. From their anti-HCV activity screening, compounds with single digital 3.8 micromolar activity were obtained. (c) 2005 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.bioorg.2005.10.001
• 作为产物：
  描述：

  邻三氟甲基苯甲醛 、 硫脲 、 氰乙酸乙酯 在 potassium carbonate 作用下， 以 乙醇 为溶剂， 生成 4-oxo-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carbonitrile
  参考文献：
  名称：

  Parallel synthesis of 5-cyano-6-aryl-2-thiouracil derivatives as inhibitors for hepatitis C viral NS5B RNA-dependent RNA polymerase

  摘要：

  From random screening of our compound libraries, we identified it hit compound with an IC50 of 27 mu M against hepatitis C viral NS5B RNA-dependent RNA polymerase. By using a parallel synthetic strategy, a series of its derivatives were synthesized. From their anti-HCV activity screening, compounds with single digital 3.8 micromolar activity were obtained. (c) 2005 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.bioorg.2005.10.001

文献信息

• 2-Thiopyrimidinones as therapeutic agents
  申请人：Sikorski A. James

  公开号：US20060100226A1

  公开（公告）日：2006-05-11

  The present invention provides compounds of Formulas I-VII, or pharmaceutically acceptable derivatives thereof, wherein the compounds are as defined in the specification. These compounds are inhibitors of protein kinases, particularly inhibitors of MEKK protein kinases. The invention also provides pharmaceutically acceptable compositions comprising the compounds of the invention and methods of utilizing those compounds and compositions in the treatment of various protein kinase mediated disorders, such as inflammatory disorders.

  本发明提供了I-VII式化合物或其药学上可接受的衍生物，其中所述化合物如规范中所定义。这些化合物是蛋白激酶的抑制剂，特别是MEKK蛋白激酶的抑制剂。本发明还提供了包含本发明化合物的药学上可接受的组合物以及利用这些化合物和组合物治疗各种蛋白激酶介导的疾病的方法，例如炎症性疾病。
• [EN] 2-THIOPYRIMIDINONES AS THERAPEUTIC AGENTS<br/>[FR] 2-THIOPYRIMIDINONES UTILISES EN TANT QU'AGENTS THERAPEUTIQUES
  申请人：ATHEROGENICS INC

  公开号：WO2006031806A2

  公开（公告）日：2006-03-23

  The present invention provides compounds of Formulas I-VII, or pharmaceutically acceptable derivatives thereof, wherein the compounds are as defined in the specification. These compounds are inhibitors of protein kinases, particularly inhibitors of MEKK protein kinases. The invention also provides pharmaceutically acceptable compositions comprising the compounds of the invention and methods of utilizing those compounds and compositions in the treatment of various protein kinase mediated disorders, such as inflammatory disorders.
• Parallel synthesis of 5-cyano-6-aryl-2-thiouracil derivatives as inhibitors for hepatitis C viral NS5B RNA-dependent RNA polymerase
  作者：Yili Ding、Jean-Luc Girardet、Kenneth L. Smith、Gary Larson、Brett Prigaro、Jim Z. Wu、Nanhua Yao

  DOI：10.1016/j.bioorg.2005.10.001

  日期：2006.2

  From random screening of our compound libraries, we identified it hit compound with an IC50 of 27 mu M against hepatitis C viral NS5B RNA-dependent RNA polymerase. By using a parallel synthetic strategy, a series of its derivatives were synthesized. From their anti-HCV activity screening, compounds with single digital 3.8 micromolar activity were obtained. (c) 2005 Elsevier Inc. All rights reserved.