ethyl 3-(5-(N-allyl-3-(((benzyloxy)carbonyl)amino)propanamido)-4-methyl-6-oxo-2-phenyl-3,6-dihydropyridin-1(2H)-yl)propanoate | 960073-95-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: ethyl 3-(5-(N-allyl-3-(((benzyloxy)carbonyl)amino)propanamido)-4-methyl-6-oxo-2-phenyl-3,6-dihydropyridin-1(2H)-yl)propanoate
• CAS: 960073-95-4
• 化学式: C₃₁H₃₇N₃O₆
• 分子量: 547.651
• InChiKey: QMEFIEKJCHALBL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.52
• 重原子数：
  40.0
• 可旋转键数：
  13.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  105.25
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  ethyl 3-(5-(N-allyl-3-(((benzyloxy)carbonyl)amino)propanamido)-4-methyl-6-oxo-2-phenyl-3,6-dihydropyridin-1(2H)-yl)propanoate 在 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and biological evaluation of non-peptide αvβ3/α5β1 integrin dual antagonists containing 5,6-dihydropyridin-2-one scaffolds

  摘要：

  Small constrained non-peptidic molecules consisting of a polyfunctionalized rigid core, carrying appendages corresponding to arginine and aspartic acid side chains, have been recently reported to be promising for drug development. In this work, the 5,6-dihydropyridin-2-one was envisaged as a scaffold to turn into potential integrin ligands, introducing a carboxylic acid and a basic appendage. The synthesis and the antiadhesion activity of a small library of peptidomimetics capable to recognize alpha(v)beta(3) and alpha(5)beta(1) integrins has been herein reported. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.07.049
• 作为产物：
  描述：

  ethyl 3-(5-(allylamino)-4-methyl-6-oxo-2-phenyl-3,6-dihydropyridin-1(2H)-yl)propanoate 、 N-[(phenylmethoxy)carbonyl]-β-alanine chloride 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 以73%的产率得到ethyl 3-(5-(N-allyl-3-(((benzyloxy)carbonyl)amino)propanamido)-4-methyl-6-oxo-2-phenyl-3,6-dihydropyridin-1(2H)-yl)propanoate
  参考文献：
  名称：

  Synthesis and biological evaluation of non-peptide αvβ3/α5β1 integrin dual antagonists containing 5,6-dihydropyridin-2-one scaffolds

  摘要：

  Small constrained non-peptidic molecules consisting of a polyfunctionalized rigid core, carrying appendages corresponding to arginine and aspartic acid side chains, have been recently reported to be promising for drug development. In this work, the 5,6-dihydropyridin-2-one was envisaged as a scaffold to turn into potential integrin ligands, introducing a carboxylic acid and a basic appendage. The synthesis and the antiadhesion activity of a small library of peptidomimetics capable to recognize alpha(v)beta(3) and alpha(5)beta(1) integrins has been herein reported. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.07.049