N-[4-(N-Boc-isoindolin-5-yl)amino-4-oxobutyryl]-β-phenyl-β-alanine | 807627-86-7

• 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: N-[4-(N-Boc-isoindolin-5-yl)amino-4-oxobutyryl]-β-phenyl-β-alanine
• CAS: 807627-86-7
• 化学式: C₂₆H₃₁N₃O₆
• 分子量: 481.549
• InChiKey: FZHRRAVBUWJODF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.99
• 重原子数：
  35.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  125.04
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  N-[4-(N-Boc-isoindolin-5-yl)amino-4-oxobutyryl]-β-phenyl-β-alanine 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 生成 N-[4-(isoindolin-5-yl)amino-4-oxobutyryl]-D,L-β-phenyl-β-alanine hydrochloride
  参考文献：
  名称：

  Novel fibrinogen receptor antagonists. RGDF mimetics, derivatives of 4-(isoindoline-5-yl)amino-4-oxobutyric acid

  摘要：

  The novel RGDF mimetics 9a and 9b were synthesized with the use of 4-(isoindoline-5-yl)amino-4-oxo butyric acid as a surrogate of Arg-Gly motif. The synthesized compounds have demonstrated a high potency to inhibit platelet aggregation in vitro and to block FITC-Fg binding to alpha(IIb)beta(3) on washed human platelets. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.09.002
• 作为产物：
  描述：

  在 sodium hydroxide 、 三乙胺 作用下， 生成 N-[4-(N-Boc-isoindolin-5-yl)amino-4-oxobutyryl]-β-phenyl-β-alanine
  参考文献：
  名称：

  Novel fibrinogen receptor antagonists. RGDF mimetics, derivatives of 4-(isoindoline-5-yl)amino-4-oxobutyric acid

  摘要：

  The novel RGDF mimetics 9a and 9b were synthesized with the use of 4-(isoindoline-5-yl)amino-4-oxo butyric acid as a surrogate of Arg-Gly motif. The synthesized compounds have demonstrated a high potency to inhibit platelet aggregation in vitro and to block FITC-Fg binding to alpha(IIb)beta(3) on washed human platelets. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.09.002

文献信息

• 4-(Isoindolin-5-yl)amino-4-oxobutyryl-β-alkoxyphenyl-β-alanines, new RGDF mimetics. Synthesis, affinity to fibrinogen receptors, antiaggregatory properties, and their correlation with the hydrophobicity
  作者：S. A. Andronati、A. A. Krys’ko、B. M. Chugunov、T. A. Kabanova、A. G. Artemenko

  DOI：10.1134/s1070428006080124

  日期：2006.8

  A new series of RGDF mimetics, derivatives of 4-(isoindolin-5-yl)amino-4-oxobutanoic acid, was synthesized. The compounds obtained inhibit efficiently the thrombocytes aggregation in experiments in vitro; their biological targets are fibrinogen receptors. The antiaggregatory activity and the affinity correlate with the hydrophobicity of the compounds.