5-((3,4-difluorobenzyl)thio)-4H-1,2,4-triazol-3-amine | 1446246-55-4

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 5-((3,4-difluorobenzyl)thio)-4H-1,2,4-triazol-3-amine
• 英文别名: 3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
• CAS: 1446246-55-4
• 化学式: C₉H₈F₂N₄S
• mdl: MFCD23713904
• 分子量: 242.252
• InChiKey: OKEYLZZECNCBHI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  92.9
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3-amino-1H-1,2,4-triazole-5-thiol 、 3,4-二氟溴苄 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 0.33h， 以76%的产率得到5-((3,4-difluorobenzyl)thio)-4H-1,2,4-triazol-3-amine
  参考文献：
  名称：

  Discovery of Inhibitors of Burkholderia pseudomallei Methionine Aminopeptidase with Antibacterial Activity

  摘要：

  Evaluation of a series of MetAP inhibitors in an in vitro enzyme activity assay led to the first identification of potent molecules that show significant growth inhibition against Burkholderia pseudomallei. Nitroxoline analogues show excellent inhibition potency in the BpMetAP1 enzyme activity assay with the lowest IC50 of 30 nM and inhibit the growth of B. pseudomallei and B. thailandensis at concentrations >= 31 mu M.

  DOI：

  10.1021/ml400034m

文献信息

• Discovery of Inhibitors of <i>Burkholderia pseudomallei</i> Methionine Aminopeptidase with Antibacterial Activity
  作者：Phumvadee Wangtrakuldee、Matthew S. Byrd、Cristine G. Campos、Michael W. Henderson、Zheng Zhang、Michael Clare、Ali Masoudi、Peter J. Myler、James R. Horn、Peggy A. Cotter、Timothy J. Hagen

  DOI：10.1021/ml400034m

  日期：2013.8.8

  Evaluation of a series of MetAP inhibitors in an in vitro enzyme activity assay led to the first identification of potent molecules that show significant growth inhibition against Burkholderia pseudomallei. Nitroxoline analogues show excellent inhibition potency in the BpMetAP1 enzyme activity assay with the lowest IC50 of 30 nM and inhibit the growth of B. pseudomallei and B. thailandensis at concentrations >= 31 mu M.