| 1232031-76-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 1232031-76-3
• 化学式: C₁₉H₂₀N₂O₅S
• 分子量: 388.444
• InChiKey: IJANTVSDWXWSEB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.35
• 重原子数：
  27.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  85.8
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  在 溶剂黄146 、 肼 作用下， 以 乙醇 为溶剂， 生成 ethyl 5-(4-morpholin-4-yl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
  参考文献：
  名称：

  Discovery of pyrazolthiazoles as novel and potent inhibitors of bacterial gyrase

  摘要：

  Bacterial DNA gyrase is an attractive target for the investigation of new antibacterial agents. Inhibitors of the GyrB subunit, which contains the ATP-binding site, are described in this communication. Novel, substituted 5-(1H-pyrazol-3-yl)thiazole compounds were identified as inhibitors of bacterial gyrase. Structure-guided optimization led to greater enzymatic potency and moderate antibacterial potency. Data are presented for the demonstration of selective enzyme inhibition of Escherichia coli GyrB over Staphylococcus aureus GyrB.

  DOI：

  10.1016/j.bmcl.2010.03.052
• 作为产物：
  描述：

  、 草酸二乙酯 在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Discovery of pyrazolthiazoles as novel and potent inhibitors of bacterial gyrase

  摘要：

  Bacterial DNA gyrase is an attractive target for the investigation of new antibacterial agents. Inhibitors of the GyrB subunit, which contains the ATP-binding site, are described in this communication. Novel, substituted 5-(1H-pyrazol-3-yl)thiazole compounds were identified as inhibitors of bacterial gyrase. Structure-guided optimization led to greater enzymatic potency and moderate antibacterial potency. Data are presented for the demonstration of selective enzyme inhibition of Escherichia coli GyrB over Staphylococcus aureus GyrB.

  DOI：

  10.1016/j.bmcl.2010.03.052