F2PmCinn-Haic-Gln-NHBn | 918937-38-9

• 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: F2PmCinn-Haic-Gln-NHBn
• CAS: 918937-38-9
• 化学式: C₃₅H₃₆F₂N₅O₈P
• 分子量: 723.67
• InChiKey: XLSVPHJUVMBWDJ-MEAKHWMCSA-N

物化性质

• 密度：
  1.48±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.38
• 重原子数：
  51.0
• 可旋转键数：
  13.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  208.23
• 氢给体数：
  6.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  F2PmCinn-Haic-Gln-NHBn 、 特戊酸碘甲酯 在 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 生成 ((((4-((E)-3-(((3S,6S)-6-(((S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl)carbamoyl)-4-oxo-1,2,3,4,6,7-hexahydroazepino[3,2,1-hi]indol-3-yl)amino)-3-oxoprop-1-en-1-yl)phenyl)difluoromethyl)(hydroxy)phosphoryl)oxy)methyl pivalate
  参考文献：
  名称：

  Synthesis of Phosphatase-Stable, Cell-Permeable Peptidomimetic Prodrugs That Target the SH2 Domain of Stat3

  摘要：

  The synthesis of prodrugs targeted to the SH2 domain of Stat3 is reported. Using a convergent strategy, the pivaloyloxymethyl phosphonodiester of pentachlorophenyl 4-phosphonodifluoromethylcinnamate, a phosphotyrosine surrogate, was synthesized and used to acylate peptidomimetic fragments that were prepared on solid supports. Two prodrugs described here inhibited the phosphorylation of Stat3 in breast tumor cells.

  DOI：

  10.1021/ol9012662
• 作为产物：
  描述：

  在 三异丙基硅烷 、 三氟乙酸 作用下， 以 水 为溶剂， 以43 mg的产率得到F2PmCinn-Haic-Gln-NHBn
  参考文献：
  名称：

  Synthesis of Phosphatase-Stable, Cell-Permeable Peptidomimetic Prodrugs That Target the SH2 Domain of Stat3

  摘要：

  The synthesis of prodrugs targeted to the SH2 domain of Stat3 is reported. Using a convergent strategy, the pivaloyloxymethyl phosphonodiester of pentachlorophenyl 4-phosphonodifluoromethylcinnamate, a phosphotyrosine surrogate, was synthesized and used to acylate peptidomimetic fragments that were prepared on solid supports. Two prodrugs described here inhibited the phosphorylation of Stat3 in breast tumor cells.

  DOI：

  10.1021/ol9012662

文献信息

• Inhibitors of signal transduction and activator of transcription 3
  申请人：McMurray S. John

  公开号：US20070010428A1

  公开（公告）日：2007-01-11

  Stat3 inhibitor compounds are disclosed, wherein the compounds are structural analogs of Ac-pTyr-Leu-Pro-Gln-Thr-NH 2 and bind to the SH2 domain of Stat3 under physiological conditions to inhibit a cellular signaling activity of Stat3.

  抑制剂化合物Stat3被披露，其中这些化合物是Ac-pTyr-Leu-Pro-Gln-Thr-NH2的结构类似物，并在生理条件下与Stat3的SH2结构域结合，从而抑制Stat3的细胞信号活性。