[(S)-3-({4-[5-(2,3-Dichloro-phenyl)-2-methyl-2H-pyrazol-3-yl]-piperidine-1-carbonyl}-amino)-1-diethylcarbamoyl-propyl]-carbamic acid tert-butyl ester | 550378-18-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [(S)-3-({4-[5-(2,3-Dichloro-phenyl)-2-methyl-2H-pyrazol-3-yl]-piperidine-1-carbonyl}-amino)-1-diethylcarbamoyl-propyl]-carbamic acid tert-butyl ester
• 英文别名: tert-butyl N-[(2S)-4-[[4-[5-(2,3-dichlorophenyl)-2-methylpyrazol-3-yl]piperidine-1-carbonyl]amino]-1-(diethylamino)-1-oxobutan-2-yl]carbamate
• CAS: 550378-18-2
• 化学式: C₂₉H₄₂Cl₂N₆O₄
• 分子量: 609.596
• InChiKey: ZMJGZMYZLTVDLA-QFIPXVFZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  41
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  109
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  [(S)-3-({4-[5-(2,3-Dichloro-phenyl)-2-methyl-2H-pyrazol-3-yl]-piperidine-1-carbonyl}-amino)-1-diethylcarbamoyl-propyl]-carbamic acid tert-butyl ester 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 4-[5-(2,3-dichloro-phenyl)-2-methyl-2H-pyrazol-3-yl]-piperidine-1-carboxylic acid (3-amino-3-diethylcarbamoyl-propyl)-amide
  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：

  4-[5-(2,3-Dichloro-phenyl)-2-methyl-2H-pyrazol-3-yl]-piperidine 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 [(S)-3-({4-[5-(2,3-Dichloro-phenyl)-2-methyl-2H-pyrazol-3-yl]-piperidine-1-carbonyl}-amino)-1-diethylcarbamoyl-propyl]-carbamic acid tert-butyl ester
  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