ethyl (4R)-3-[1-(6-hydroxyhexyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate | 1044255-52-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: ethyl (4R)-3-[1-(6-hydroxyhexyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
• CAS: 1044255-52-8
• 化学式: C₂₁H₂₈N₄O₄S
• 分子量: 432.544
• InChiKey: RORMYTVAPRHRJP-LROBGIAVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  30
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  123
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  (2RS,4R)-2-phenyl-3-propionyl-thiazolidine-4-carboxylic acid ethyl ester 、 6-叠氮基-1-己醇 在 copper(l) iodide 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 5.0h， 生成 ethyl (4R)-3-[1-(6-hydroxyhexyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
  参考文献：
  名称：

  Design, synthesis and evaluation of potent thymidylate synthase X inhibitors

  摘要：

  Three synthesized series of compounds based on a thiazolidine core allowed identification of potent inhibitors of thymidylate synthase X. The evaluation of the catalytic activity of the enzyme in the presence of these molecules revealed two distinct classes of compounds that inhibit ThyX with submicromolar concentrations, which could lead, after optimization, to effective inhibitors with potential biomedical interest. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.080

文献信息

• Design, synthesis and evaluation of potent thymidylate synthase X inhibitors
  作者：F. Esra Önen、Yap Boum、Claire Jacquement、Maria Vittoria Spanedda、Nada Jaber、Daniel Scherman、Hannu Myllykallio、Jean Herscovici

  DOI：10.1016/j.bmcl.2008.04.080

  日期：2008.6

  Three synthesized series of compounds based on a thiazolidine core allowed identification of potent inhibitors of thymidylate synthase X. The evaluation of the catalytic activity of the enzyme in the presence of these molecules revealed two distinct classes of compounds that inhibit ThyX with submicromolar concentrations, which could lead, after optimization, to effective inhibitors with potential biomedical interest. (C) 2008 Elsevier Ltd. All rights reserved.