2-(3-(2-(2-(4-Chlorophenyl)-4-methylthiazol-5-yl)ethoxy)-4-(pyridin-4-ylmethoxy)phenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid | 1000787-15-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-(3-(2-(2-(4-Chlorophenyl)-4-methylthiazol-5-yl)ethoxy)-4-(pyridin-4-ylmethoxy)phenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
• 英文别名: 2-[3-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethoxy]-4-(pyridin-4-ylmethoxy)phenyl]-3,3,3-trifluoro-2-hydroxypropanoic acid
• CAS: 1000787-15-4
• 化学式: C₂₇H₂₂ClF₃N₂O₅S
• 分子量: 578.996
• InChiKey: PITUWIXTRWKEDE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  39
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  130
• 氢给体数：
  2
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  ethyl 2-(3-(2-(2-(4-chlorophenyl)-4-methylthiazol-5-yl)ethoxy)-4-(pyridin-4-ylmethoxy)phenyl)-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-(pyridin-4-ylmethoxy)phenyl)-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

文献信息

• 2-Aryl-3,3,3-trifluoro-2-hydroxypropionic acids: A new class of protein tyrosine phosphatase 1B inhibitors
  作者：David R. Adams、Achamma Abraham、Jun Asano、Catherine Breslin、Colin A.J. Dick、Ulrich Ixkes、Blair F. Johnston、Derek Johnston、Justin Kewnay、Simon P. Mackay、Simon J. MacKenzie、Morag McFarlane、Lee Mitchell、Daniel Spinks、Yasuo Takano

  DOI：10.1016/j.bmcl.2007.09.069

  日期：2007.12

  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.