5-[4-(5-{1-[3-(tert-Butoxycarbonyl-methyl-amino)-propylsulfamoyl]-piperidin-4-yl}-1-methyl-1H-pyrazol-3-yl)-2,3-dichloro-phenoxymethyl]-furan-2-carboxylic acid | 848411-85-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 5-[4-(5-{1-[3-(tert-Butoxycarbonyl-methyl-amino)-propylsulfamoyl]-piperidin-4-yl}-1-methyl-1H-pyrazol-3-yl)-2,3-dichloro-phenoxymethyl]-furan-2-carboxylic acid
• CAS: 848411-85-8
• 化学式: C₃₀H₃₉Cl₂N₅O₈S
• 分子量: 700.64
• InChiKey: XWIWKRAWEPSDAN-UHFFFAOYSA-N

物化性质

• 沸点：
  814.4±75.0 °C(Predicted)
• 密度：
  1.42±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.53
• 重原子数：
  46.0
• 可旋转键数：
  12.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  156.44
• 氢给体数：
  2.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  5-[4-(5-{1-[3-(tert-Butoxycarbonyl-methyl-amino)-propylsulfamoyl]-piperidin-4-yl}-1-methyl-1H-pyrazol-3-yl)-2,3-dichloro-phenoxymethyl]-furan-2-carboxylic acid 在 三乙胺 、 三氟乙酸 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Identification of nonpeptidic small-molecule inhibitors of interleukin-2

  摘要：

  The identification, design, and synthesis of a series of novel sulfamide- and urea-based small-molecule antagonists of the protein-protein interaction IL-2/IL-2Ralpha are described. Installation of a furan carboxylic acid fragment onto a low-micromolar sulfamide resulted in a 23-fold improvement in activity, providing a sub-micromolar, nonpeptidic IL-2 inhibitor (IC50 = 0.60 muM). (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.12.045
• 作为产物：
  描述：

  5-[4-(5-{1-[3-(tert-Butoxycarbonyl-methyl-amino)-propylsulfamoyl]-piperidin-4-yl}-1-methyl-1H-pyrazol-3-yl)-2,3-dichloro-phenoxymethyl]-furan-2-carboxylic acid ethyl ester 在 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 以100%的产率得到5-[4-(5-{1-[3-(tert-Butoxycarbonyl-methyl-amino)-propylsulfamoyl]-piperidin-4-yl}-1-methyl-1H-pyrazol-3-yl)-2,3-dichloro-phenoxymethyl]-furan-2-carboxylic acid
  参考文献：
  名称：

  Identification of nonpeptidic small-molecule inhibitors of interleukin-2

  摘要：

  The identification, design, and synthesis of a series of novel sulfamide- and urea-based small-molecule antagonists of the protein-protein interaction IL-2/IL-2Ralpha are described. Installation of a furan carboxylic acid fragment onto a low-micromolar sulfamide resulted in a 23-fold improvement in activity, providing a sub-micromolar, nonpeptidic IL-2 inhibitor (IC50 = 0.60 muM). (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.12.045