N,N-dimethyl-1-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperidine-4-carboxamide | 1396842-82-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻嗪类
• 英文名称: N,N-dimethyl-1-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperidine-4-carboxamide
• CAS: 1396842-82-2
• 化学式: C₁₇H₁₇F₃N₄O₄S
• 分子量: 430.408
• InChiKey: AMQUHEPFPHAACX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  29
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  124
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  N,N-二甲基哌啶-4-羧酰胺 、 2-(methylthio)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one 以 乙醇 为溶剂， 以50.8%的产率得到N,N-dimethyl-1-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperidine-4-carboxamide
  参考文献：
  名称：

  Identification of Antitubercular Benzothiazinone Compounds by Ligand-Based Design

  摘要：

  1,3-Benzothiazin-4-ones (BTZs) are a novel class of TB drug candidates with potent activity against M. tuberculosis. An in silico ligand-based model based on structure-activity data from 170 BTZ compounds was used to design a new series. Compounds were tested against a panel of mycobacterial strains and were profiled for cytotoxicity, stability, and antiproliferative effects. Several of the compounds showed improved activity against MDR-TB while retaining low toxicity with higher microsomal, metabolic, and plasma stability.

  DOI：

  10.1021/jm3008882

文献信息

• Identification of Antitubercular Benzothiazinone Compounds by Ligand-Based Design
  作者：Tomislav Karoli、Bernd Becker、Johannes Zuegg、Ute Möllmann、Soumya Ramu、Johnny X. Huang、Matthew A. Cooper

  DOI：10.1021/jm3008882

  日期：2012.9.13

  1,3-Benzothiazin-4-ones (BTZs) are a novel class of TB drug candidates with potent activity against M. tuberculosis. An in silico ligand-based model based on structure-activity data from 170 BTZ compounds was used to design a new series. Compounds were tested against a panel of mycobacterial strains and were profiled for cytotoxicity, stability, and antiproliferative effects. Several of the compounds showed improved activity against MDR-TB while retaining low toxicity with higher microsomal, metabolic, and plasma stability.