2-amino-isobutyric acid 2-(pyridin-3-yl)ethylamide | 1076204-15-3

• 英文名称: 2-amino-isobutyric acid 2-(pyridin-3-yl)ethylamide
• 英文别名: 2-amino-2-methyl-N-(2-pyridin-3-ylethyl)propanamide
• CAS: 1076204-15-3
• 化学式: C₁₁H₁₇N₃O
• 分子量: 207.275
• InChiKey: HGBGLTJGPNANID-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  68
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-amino-isobutyric acid 2-(pyridin-3-yl)ethylamide 、 Acetic acid 4-((E)-3-ethoxycarbonyloxy-3-oxo-propenyl)-phenyl ester 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 生成 2-(3-(4-acetoxyphenyl)-propenoyl-amino)-isobutyric acid 2-(pyridin-3-yl)ethylamide
  参考文献：
  名称：

  Characterization of the binding properties of SIRT2 inhibitors with a N-(3-phenylpropenoyl)-glycine tryptamide backbone

  摘要：

  SIRT2 inhibitors with a N-(3-phenylpropenoyl)-glycine tryptamide backbone were studied. This backbone has been developed in our group, and it is derived from a compound originally found by virtual screening. In addition, compounds with a smaller 3-phenylpropenoic acid tryptamide backbone were also included in the study. Binding modes for the new compounds and the previously reported compounds were analyzed with molecular modelling methods. The approach, which included a combination of molecular dynamics, molecular docking and cluster analysis, showed that certain docking poses were favourable despite the conformational variation in the target protein. The N-(3-phenylpropenoyl)-glycine tryptamide backbone is also a good backbone for SIRT2 inhibitors, and the series of compounds includes several potent SIRT2 inhibitors. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.07.059
• 作为产物：
  描述：

  benzyl (2-methyl-1-oxo-1-((2-(pyridin-3-yl)ethyl)amino)propan-2-yl)carbamate 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 反应 2.0h， 以97%的产率得到2-amino-isobutyric acid 2-(pyridin-3-yl)ethylamide
  参考文献：
  名称：

  Characterization of the binding properties of SIRT2 inhibitors with a N-(3-phenylpropenoyl)-glycine tryptamide backbone

  摘要：

  SIRT2 inhibitors with a N-(3-phenylpropenoyl)-glycine tryptamide backbone were studied. This backbone has been developed in our group, and it is derived from a compound originally found by virtual screening. In addition, compounds with a smaller 3-phenylpropenoic acid tryptamide backbone were also included in the study. Binding modes for the new compounds and the previously reported compounds were analyzed with molecular modelling methods. The approach, which included a combination of molecular dynamics, molecular docking and cluster analysis, showed that certain docking poses were favourable despite the conformational variation in the target protein. The N-(3-phenylpropenoyl)-glycine tryptamide backbone is also a good backbone for SIRT2 inhibitors, and the series of compounds includes several potent SIRT2 inhibitors. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.07.059