ethyl 2-(3-(2-(2-(4-chlorophenyl)-4-methylthiazol-5-yl)ethoxy)-4-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoate | 1000787-03-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: ethyl 2-(3-(2-(2-(4-chlorophenyl)-4-methylthiazol-5-yl)ethoxy)-4-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
• CAS: 1000787-03-0
• 化学式: C₂₃H₂₁ClF₃NO₅S
• 分子量: 515.938
• InChiKey: FCNWIFWDURICTC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.41
• 重原子数：
  34.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  88.88
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  ethyl 2-(3-(2-(2-(4-chlorophenyl)-4-methylthiazol-5-yl)ethoxy)-4-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoate 在 氢氧化钾 作用下， 以 乙醇 为溶剂， 生成 2-(3-(2-(2-(4-Chlorophenyl)-4-methylthiazol-5-yl)ethoxy)-4-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
  参考文献：
  名称：

  2-Aryl-3,3,3-trifluoro-2-hydroxypropionic acids: A new class of protein tyrosine phosphatase 1B inhibitors

  摘要：

  A new series of non-peptidic, mono-acid protein tyrosine phosphatase 1B (PTP1B) inhibitors has been identified by structure-based design. Compounds with 2-(indol-3-yl)- and 2-phenyl-3,3,3-trifluoro-2-hydroxypropionic acid core units targeted at the enzyme's primary site and a hydrophobic chlorophenylthiazole extension in its 2 degrees site exhibit 3-60 mu M IC(50)s for PTP1B inhibition in an Sf9 cell-based assay. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.09.069
• 作为产物：
  描述：

  、 3,3,3-三氟丙酮酸乙酯 在 三乙胺 作用下， 以 甲苯 为溶剂， 以30%的产率得到ethyl 2-(3-(2-(2-(4-chlorophenyl)-4-methylthiazol-5-yl)ethoxy)-4-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
  参考文献：
  名称：

  2-Aryl-3,3,3-trifluoro-2-hydroxypropionic acids: A new class of protein tyrosine phosphatase 1B inhibitors

  摘要：

  A new series of non-peptidic, mono-acid protein tyrosine phosphatase 1B (PTP1B) inhibitors has been identified by structure-based design. Compounds with 2-(indol-3-yl)- and 2-phenyl-3,3,3-trifluoro-2-hydroxypropionic acid core units targeted at the enzyme's primary site and a hydrophobic chlorophenylthiazole extension in its 2 degrees site exhibit 3-60 mu M IC(50)s for PTP1B inhibition in an Sf9 cell-based assay. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.09.069