ethyl (S)-3-(4-((3-(3-methylbutanamido)pyridin-2-yl)amino)phenyl)-2-((3-oxospiro[3.5]non-1-en-1-yl)amino)propanoate | 1054611-51-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: ethyl (S)-3-(4-((3-(3-methylbutanamido)pyridin-2-yl)amino)phenyl)-2-((3-oxospiro[3.5]non-1-en-1-yl)amino)propanoate
• CAS: 1054611-51-6
• 化学式: C₃₀H₃₈N₄O₄
• 分子量: 518.656
• InChiKey: AZOWLVATUATQII-DEOSSOPVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.29
• 重原子数：
  38.0
• 可旋转键数：
  11.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  109.42
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  ethyl (S)-3-(4-((3-(3-methylbutanamido)pyridin-2-yl)amino)phenyl)-2-((3-oxospiro[3.5]non-1-en-1-yl)amino)propanoate 在 溶剂黄146 作用下， 反应 0.17h， 生成 ethyl 4-(2-isobutyl-3H-imidazo[4,5-b]pyridin-3-yl)-N-(3-oxospiro[3.5]non-1-en-1-yl)-L-phenylalaninate
  参考文献：
  名称：

  Imidazopyridines as VLA-4 integrin antagonists

  摘要：

  We describe a novel series of imidazopyridine substituted phenylalanines which are potent VLA-4 antagonists. A wide variety of substituents are tolerated as replacements for the pendant 3-pyridyl ring. A clear structure-activity relationship was identified around the substitution of the 3-amino-cyclobut-2-enone portion of the molecule. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.05.075
• 作为产物：
  描述：

  异戊酸 、 ethyl 4-[(3-aminopyridin-2-yl)amino]-N-(3-oxospiro[3.5]non-1-en-1-yl)-L-phenylalaninate 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 生成 ethyl (S)-3-(4-((3-(3-methylbutanamido)pyridin-2-yl)amino)phenyl)-2-((3-oxospiro[3.5]non-1-en-1-yl)amino)propanoate
  参考文献：
  名称：

  Imidazopyridines as VLA-4 integrin antagonists

  摘要：

  We describe a novel series of imidazopyridine substituted phenylalanines which are potent VLA-4 antagonists. A wide variety of substituents are tolerated as replacements for the pendant 3-pyridyl ring. A clear structure-activity relationship was identified around the substitution of the 3-amino-cyclobut-2-enone portion of the molecule. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.05.075