N-[3-[5-[[(2R)-4-amino-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoyl]furan-2-yl]prop-2-ynyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide | 1027227-11-7

• 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-[3-[5-[[(2R)-4-amino-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoyl]furan-2-yl]prop-2-ynyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• CAS: 1027227-11-7
• 化学式: C₂₅H₂₇N₇O₆
• 分子量: 521.533
• InChiKey: UQVQYPYEAJOQGL-GOSISDBHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.4
• 重原子数：
  38
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  188
• 氢给体数：
  6
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  N-[3-[5-[[(2R)-4-amino-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoyl]furan-2-yl]prop-2-ynyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 生成 2,3-Dioxo-1,2,3,4-tetrahydro-quinoxaline-6-carboxylic acid (3-{5-[(R)-3-amino-1-(piperazine-1-carbonyl)-propylcarbamoyl]-furan-2-yl}-propyl)-amide
  参考文献：
  名称：

  SAR by MS:  A Ligand Based Technique for Drug Lead Discovery Against Structured RNA Targets

  摘要：

  A technique for lead discovery vs RNA targets utilizing mass spectrometry (MS) screening methods is described. The structure-activity relationships (SAR) derived from assaying weak binding motifs allows the pharmacophores discovered to be elaborated via "SAR by MS" to higher affinity ligands. Application of this strategy to a subdomain of the 23S rRNA afforded a new class of compounds with functional activity. (C) 2002 American Chemical Society.

  DOI：

  10.1021/jm0255466
• 作为产物：
  描述：

  5-溴-2-糠酸 、 N-三氟乙酰基炔丙基胺 、 N-Alpha-(9-芴甲氧羰基)-N-β-叔丁氧羰基-D-2,4-二氨基丁酸 、 1,2,3,4-四氢-2,3-二氧代喹噁啉-6-羧酸 生成 N-[3-[5-[[(2R)-4-amino-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoyl]furan-2-yl]prop-2-ynyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
  参考文献：
  名称：

  SAR by MS:  A Ligand Based Technique for Drug Lead Discovery Against Structured RNA Targets

  摘要：

  A technique for lead discovery vs RNA targets utilizing mass spectrometry (MS) screening methods is described. The structure-activity relationships (SAR) derived from assaying weak binding motifs allows the pharmacophores discovered to be elaborated via "SAR by MS" to higher affinity ligands. Application of this strategy to a subdomain of the 23S rRNA afforded a new class of compounds with functional activity. (C) 2002 American Chemical Society.

  DOI：

  10.1021/jm0255466