2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: 2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione
• 英文别名: 2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
• 化学式: C17H16N2O6
• mdl: MFCD01841694
• 分子量: 344.32
• InChiKey: JVUUTOUYNCREOP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  25
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  102
• 氢给体数：
  0
• 氢受体数：
  6

文献信息

• NOVEL PEROXIREDOXIN DEFENSE SYSTEM FROM MYCOBACTERIUM TUBERCULOSIS
  申请人：NATHAN F. Carl

  公开号：US20070202118A1

  公开（公告）日：2007-08-30

  The present invention relates to methods of preventing and treating tuberculosis in a subject infected with Mycobacterium tuberculosis . The method involves inhibiting AhpD in the subject under conditions effective to make the pathogen susceptible to antimicrobial reactive nitrogen intermediates or reactive oxygen intermediates. The present invention also relates to methods of preventing and treating tuberculosis in a subject infected with Mycobacterium tuberculosis involving inhibiting dihydrolipoamide dehydrogenase or dihydrolipoamide succinyltransferase in Mycobacterium tuberculosis in the subject under conditions effective to make the pathogen susceptible to antimicrobial reactive nitrogen intermediates or reactive oxygen intermediates. Also disclosed are methods for identifying candidate compounds suitable for treatment or prevention of tuberculosis. Methods of producing an AhpD crystal suitable for X-ray diffraction as well as methods for designing a compound suitable for treatment or prevention of tuberculosis and compounds suitable for treatment or prevention of tuberculosis are also disclosed.