(3-{4-[5-(2,3-Dichloro-phenyl)-2-methyl-2H-pyrazol-3-yl]-piperidine-1-sulfonylamino}-propyl)-carbamic acid tert-butyl ester | 550378-03-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: (3-{4-[5-(2,3-Dichloro-phenyl)-2-methyl-2H-pyrazol-3-yl]-piperidine-1-sulfonylamino}-propyl)-carbamic acid tert-butyl ester
• 英文别名: tert-butyl N-[3-[[4-[5-(2,3-dichlorophenyl)-2-methylpyrazol-3-yl]piperidin-1-yl]sulfonylamino]propyl]carbamate
• CAS: 550378-03-5
• 化学式: C₂₃H₃₃Cl₂N₅O₄S
• 分子量: 546.518
• InChiKey: MINFKZQZRCNOSK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  35
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  114
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  (3-{4-[5-(2,3-Dichloro-phenyl)-2-methyl-2H-pyrazol-3-yl]-piperidine-1-sulfonylamino}-propyl)-carbamic acid tert-butyl ester 在 三乙胺 、 三氟乙酸 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 C₂₉H₄₃Cl₂N₇O₆S
  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 磺酰氯 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 (3-{4-[5-(2,3-Dichloro-phenyl)-2-methyl-2H-pyrazol-3-yl]-piperidine-1-sulfonylamino}-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

文献信息

• Identification of nonpeptidic small-molecule inhibitors of interleukin-2
  作者：Nathan D. Waal、Wenjin Yang、Johan D. Oslob、Michelle R. Arkin、Jennifer Hyde、Wanli Lu、Robert S. McDowell、Chul H. Yu、Brian C. Raimundo

  DOI：10.1016/j.bmcl.2004.12.045

  日期：2005.2

  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.