rel-(6R,7R)-7-(4-diethylaminophenyl)-6-carboxymethyl-2-oxo-3,5,6,7-tetrahydro-2H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: rel-(6R,7R)-7-(4-diethylaminophenyl)-6-carboxymethyl-2-oxo-3,5,6,7-tetrahydro-2H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid
• 英文别名: (6S,7S)-6-(carboxymethyl)-7-[4-(diethylamino)phenyl]-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid
• 化学式: C₁₉H₂₂N₂O₅S₂
• 分子量: 422.526
• InChiKey: HHXVEHSGEPQFRP-KUHUBIRLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  28
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  158
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  衣康酸 、 在 溶剂黄146 、 对苯二酚 作用下， 反应 2.0h， 以73%的产率得到rel-(6R,7R)-7-(4-diethylaminophenyl)-6-carboxymethyl-2-oxo-3,5,6,7-tetrahydro-2H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid
  参考文献：
  名称：

  Synthesis and antitrypanosomal activity of new 6,6,7-trisubstituted thiopyrano[2,3-d][1,3]thiazoles

  摘要：

  A series of novel 6,6,7-trisubstituted thiopyrano[2,3-d][1,3]thiazoles-based molecules have been synthesized and evaluated as potential antitrypanosomal agents. The most active analogue 3b inhibited Trypanosoma brucei brucei and Trypanosoma brucei gambiense with an IC50 of 0.26 and 0.42 mu M, respectively. They could be considered as potent hits for further antitrypanosomal drug discovery efforts. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.091

文献信息

• Synthesis and antitrypanosomal activity of new 6,6,7-trisubstituted thiopyrano[2,3-d][1,3]thiazoles
  作者：Nataliya Zelisko、Dmytro Atamanyuk、Olexandr Vasylenko、Philippe Grellier、Roman Lesyk

  DOI：10.1016/j.bmcl.2012.09.091

  日期：2012.12

  A series of novel 6,6,7-trisubstituted thiopyrano[2,3-d][1,3]thiazoles-based molecules have been synthesized and evaluated as potential antitrypanosomal agents. The most active analogue 3b inhibited Trypanosoma brucei brucei and Trypanosoma brucei gambiense with an IC50 of 0.26 and 0.42 mu M, respectively. They could be considered as potent hits for further antitrypanosomal drug discovery efforts. (C) 2012 Elsevier Ltd. All rights reserved.