N-[4-(4-methylsulfanylphenoxy)phenyl]-2,5-bis[[4-[5-oxo-2-(trifluoromethyl)-4H-1,3-oxazol-4-yl]phenoxy]methyl]benzamide | 1244974-85-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-[4-(4-methylsulfanylphenoxy)phenyl]-2,5-bis[[4-[5-oxo-2-(trifluoromethyl)-4H-1,3-oxazol-4-yl]phenoxy]methyl]benzamide
• CAS: 1244974-85-3
• 化学式: C₄₂H₂₉F₆N₃O₈S
• 分子量: 849.764
• InChiKey: XHGUSKAOLOFURD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.1
• 重原子数：
  60
• 可旋转键数：
  13
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  159
• 氢给体数：
  1
• 氢受体数：
  17

反应信息

• 作为反应物：
  描述：

  N-[4-(4-methylsulfanylphenoxy)phenyl]-2,5-bis[[4-[5-oxo-2-(trifluoromethyl)-4H-1,3-oxazol-4-yl]phenoxy]methyl]benzamide 在 水 、 sodium hydroxide 作用下， 反应 1.0h， 生成 2-[4-[[3-[[4-(4-Methylsulfanylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
  参考文献：
  名称：

  A Focused Library of Protein Tyrosine Phosphatase Inhibitors

  摘要：

  Protein tyrosine phosphatases such as PTP1B and YopH are potential targets for the development of therapeutic agents against a variety of pathological conditions including diabetes, obesity, and infection by the bacterium Yersinia pestis. A focused library of bidentate a-ketoacid-based inhibitors has been screened against several tyrosine phosphatases. Compound 2a has IC(50) values of 43 and 220 nM against YopH and PTP1B, respectively, and shows a 30-fold selectivity for PTP1B over the closely related phosphatase TCPTP.

  DOI：

  10.1021/jm100528p
• 作为产物：
  描述：

  、 4-(4-methylthio-phenoxy)-aniline 以 二氯甲烷 为溶剂， 反应 1.0h， 以0.043 g的产率得到N-[4-(4-methylsulfanylphenoxy)phenyl]-2,5-bis[[4-[5-oxo-2-(trifluoromethyl)-4H-1,3-oxazol-4-yl]phenoxy]methyl]benzamide
  参考文献：
  名称：

  A Focused Library of Protein Tyrosine Phosphatase Inhibitors

  摘要：

  Protein tyrosine phosphatases such as PTP1B and YopH are potential targets for the development of therapeutic agents against a variety of pathological conditions including diabetes, obesity, and infection by the bacterium Yersinia pestis. A focused library of bidentate a-ketoacid-based inhibitors has been screened against several tyrosine phosphatases. Compound 2a has IC(50) values of 43 and 220 nM against YopH and PTP1B, respectively, and shows a 30-fold selectivity for PTP1B over the closely related phosphatase TCPTP.

  DOI：

  10.1021/jm100528p

文献信息

• A Focused Library of Protein Tyrosine Phosphatase Inhibitors
  作者：Anthony B. Comeau、David A. Critton、Rebecca Page、Christopher T. Seto

  DOI：10.1021/jm100528p

  日期：2010.9.23

  Protein tyrosine phosphatases such as PTP1B and YopH are potential targets for the development of therapeutic agents against a variety of pathological conditions including diabetes, obesity, and infection by the bacterium Yersinia pestis. A focused library of bidentate a-ketoacid-based inhibitors has been screened against several tyrosine phosphatases. Compound 2a has IC(50) values of 43 and 220 nM against YopH and PTP1B, respectively, and shows a 30-fold selectivity for PTP1B over the closely related phosphatase TCPTP.