3-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-1-phenyl-pyrrolidine-2,5-dione

• 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: 3-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-1-phenyl-pyrrolidine-2,5-dione
• 英文别名: 3-[4-(4-Methoxyphenyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
• 化学式: C₂₁H₂₃N₃O₃
• 分子量: 365.432
• InChiKey: KNZDJKLFFSHILE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  53.1
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  N-苯基马来酰亚胺 、 1-(4-甲氧基苯基)哌嗪 以 甲醇 为溶剂， 反应 20.0h， 生成 3-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-1-phenyl-pyrrolidine-2,5-dione
  参考文献：
  名称：

  In silico design and synthesis of piperazine-1-pyrrolidine-2,5-dione scaffold-based novel malic enzyme inhibitors

  摘要：

  Fragment-based virtual library design and virtual screening have been conducted against malic enzyme (ME) homology model. Several scaffolds have been identified as promising motifs to target ME's NADP binding site. One small focused library has been synthesized and tested against ME. Several compounds from this library have shown sub-micromolar inhibitory activity against malic enzyme. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.10.065

文献信息

• In silico design and synthesis of piperazine-1-pyrrolidine-2,5-dione scaffold-based novel malic enzyme inhibitors
  作者：Y. John Zhang、Zhaolin Wang、Dennis Sprous、Roustem Nabioullin

  DOI：10.1016/j.bmcl.2005.10.065

  日期：2006.2

  Fragment-based virtual library design and virtual screening have been conducted against malic enzyme (ME) homology model. Several scaffolds have been identified as promising motifs to target ME's NADP binding site. One small focused library has been synthesized and tested against ME. Several compounds from this library have shown sub-micromolar inhibitory activity against malic enzyme. (c) 2005 Elsevier Ltd. All rights reserved.