| 1314884-52-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• CAS: 1314884-52-0
• 化学式: C₁₅H₁₇N₃O₂S₂
• 分子量: 335.451
• InChiKey: KMNGRPRICNLESG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.91
• 重原子数：
  22.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  79.35
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  2,5-二羟基苯甲醛 、 在 盐酸 作用下， 以 甲醇 、 水 为溶剂， 反应 0.5h， 以19%的产率得到2-(2,5-Dihydroxyphenyl)-6-[(3-morpholin-4-ylphenyl)methylsulfanyl]-4-oxo-2,3-dihydro-1,3-thiazine-5-carbonitrile
  参考文献：
  名称：

  Structure–Activity Analysis and Cell-Based Optimization of Human Galactokinase Inhibitors

  摘要：

  Classic galactosemia is a rare human disease associated with the accumulation of a toxic level of galactose-1-phosphate (gal-1P) caused by the inherited deficiency of galactose-1-phosphate uridyltransferase (GALT) activity. To reduce the toxic level of gal-1P in patients, we have identified, via high-throughput screening, over 200 small molecule GALK inhibitors. We selected a 4-oxo-3,4-dihydro-2H-1,3-thiazine-5-carbonitrile scaffold for further structure-activity relationships characterization, lead optimization with regards to potency, and efficacy to reduce gal-1P accumulation in patient cells.

  DOI：

  10.1021/ml200131j
• 作为产物：
  描述：

  3-(4-吗啉基)苯甲醇 在 N-溴代丁二酰亚胺(NBS) 、 二甲基硫 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 为溶剂， 反应 6.0h， 生成
  参考文献：
  名称：

  Structure–Activity Analysis and Cell-Based Optimization of Human Galactokinase Inhibitors

  摘要：

  Classic galactosemia is a rare human disease associated with the accumulation of a toxic level of galactose-1-phosphate (gal-1P) caused by the inherited deficiency of galactose-1-phosphate uridyltransferase (GALT) activity. To reduce the toxic level of gal-1P in patients, we have identified, via high-throughput screening, over 200 small molecule GALK inhibitors. We selected a 4-oxo-3,4-dihydro-2H-1,3-thiazine-5-carbonitrile scaffold for further structure-activity relationships characterization, lead optimization with regards to potency, and efficacy to reduce gal-1P accumulation in patient cells.

  DOI：

  10.1021/ml200131j