7-methyl-3-(2'-thienyl)quinoxaline-2-carbonitrile 1,4-dioxide | 1093132-76-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 7-methyl-3-(2'-thienyl)quinoxaline-2-carbonitrile 1,4-dioxide
• 英文别名: 7-Methyl-1-oxido-4-oxo-3-thiophen-2-ylquinoxalin-4-ium-2-carbonitrile
• CAS: 1093132-76-3
• 化学式: C₁₄H₉N₃O₂S
• 分子量: 283.31
• InChiKey: GSOYFTTZLGPUCD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  98.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-噻吩基乙酰腈 、 6-methylbenzofuroxan 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 7-methyl-3-(2'-thienyl)quinoxaline-2-carbonitrile 1,4-dioxide
  参考文献：
  名称：

  Anti-T. cruzi activities and QSAR studies of 3-arylquinoxaline-2-carbonitrile di-N-oxides

  摘要：

  In a continuing effort to identify new active compounds for combating Chagas disease and other neglected diseases, our research group synthesized and evaluated 23 3-arylquinoxaline-2-carbonitrile di-N-oxides against Trypanosoma cruzi. Five of them presented IC50 values of the same magnitude as the standard drug Nifurtimox, making them valid as new lead compounds. The optimized molecular structures of 23 derivatives represented by 1497 types of DRAGON descriptors were subjected to linear regression analysis, and the derived QSAR was shown to be predictive. In this way, we achieved a rational guide for the proposal of new candidate structures whose activities still remain unknown. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.101

文献信息

• Anti-T. cruzi activities and QSAR studies of 3-arylquinoxaline-2-carbonitrile di-N-oxides
  作者：Esther Vicente、Pablo R. Duchowicz、Diego Benítez、Eduardo A. Castro、Hugo Cerecetto、Mercedes González、Antonio Monge

  DOI：10.1016/j.bmcl.2010.06.101

  日期：2010.8

  In a continuing effort to identify new active compounds for combating Chagas disease and other neglected diseases, our research group synthesized and evaluated 23 3-arylquinoxaline-2-carbonitrile di-N-oxides against Trypanosoma cruzi. Five of them presented IC50 values of the same magnitude as the standard drug Nifurtimox, making them valid as new lead compounds. The optimized molecular structures of 23 derivatives represented by 1497 types of DRAGON descriptors were subjected to linear regression analysis, and the derived QSAR was shown to be predictive. In this way, we achieved a rational guide for the proposal of new candidate structures whose activities still remain unknown. (C) 2010 Elsevier Ltd. All rights reserved.