| 1610766-95-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1610766-95-4
• 化学式: C₂₃H₂₅N₅O₃S
• 分子量: 451.549
• InChiKey: YMKQSTZIEPBSOP-MGPUTAFESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.86
• 重原子数：
  32.0
• 可旋转键数：
  8.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  119.2
• 氢给体数：
  3.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 silica gel 、 potassium carbonate 、 copper(II) sulfate 、 三乙胺 、 碘甲烷 作用下， 以 四氢呋喃 、 丙酮 为溶剂， 反应 2.0h， 生成 [(2R)-1-cyanobutan-2-yl] N-[(1S)-1-[3-[[N-cyano-N'-(4-cyano-3-methoxyphenyl)carbamimidoyl]amino]phenyl]ethyl]carbamate
  参考文献：
  名称：

  Design, synthesis and biological evaluation of novel inosine 5′-monophosphate dehydrogenase (IMPDH) inhibitors

  摘要：

  This study is based on our attempts to further explore the structure-activity relationship (SAR) of VX-148 (3) in an attempt to identify inosine 5'-mono-phosphate dehydrogenase (IMPDH) inhibitors superior to mycophenolic acid. A five-point pharmacophore developed using structurally diverse, known IMPDH inhibitors guided further design of novel analogs of 3. Several conventional as well as novel medicinal chemistry strategies were tried. The combined structure-and ligand-based approaches culminated in a few analogs with either retained or slightly higher potency. The compounds which retained the potency were also checked for their ability to inhibit human peripheral blood mononuclear cells proliferation. This study illuminates the stringent structural requirements and strict SAR for IMPDH II inhibition.

  DOI：

  10.3109/14756366.2013.793184
• 作为产物：
  描述：

  1-(3-硝基苯)乙胺 在 D-酒石酸 、 10 wt% Pd(OH)2 on carbon 、 氢气 作用下， 以 甲醇 、 乙醇 、 二氯甲烷 、 乙酸乙酯 为溶剂， 生成
  参考文献：
  名称：

  Design, synthesis and biological evaluation of novel inosine 5′-monophosphate dehydrogenase (IMPDH) inhibitors

  摘要：

  This study is based on our attempts to further explore the structure-activity relationship (SAR) of VX-148 (3) in an attempt to identify inosine 5'-mono-phosphate dehydrogenase (IMPDH) inhibitors superior to mycophenolic acid. A five-point pharmacophore developed using structurally diverse, known IMPDH inhibitors guided further design of novel analogs of 3. Several conventional as well as novel medicinal chemistry strategies were tried. The combined structure-and ligand-based approaches culminated in a few analogs with either retained or slightly higher potency. The compounds which retained the potency were also checked for their ability to inhibit human peripheral blood mononuclear cells proliferation. This study illuminates the stringent structural requirements and strict SAR for IMPDH II inhibition.

  DOI：

  10.3109/14756366.2013.793184