N-[(1S,3S)-1-methyl-1,2,3,4-tetrahydro-β-carboline-3-carbonyl]-N'-glutaminylhydrazine | 1313586-31-0

• 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-[(1S,3S)-1-methyl-1,2,3,4-tetrahydro-β-carboline-3-carbonyl]-N'-glutaminylhydrazine
• 英文别名: (4S)-4-amino-5-[2-[(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]hydrazinyl]-5-oxopentanamide
• CAS: 1313586-31-0
• 化学式: C₁₈H₂₄N₆O₃
• 分子量: 372.427
• InChiKey: NOHGRPSVDOCIEG-WFBYXXMGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.9
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  155
• 氢给体数：
  6
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  methyl (3S)-1-methyl-1,2,3,4-tetrahydro-β-carboline-3-carboxylate 在 N-甲基吗啉 、 盐酸 、 1-羟基苯并三唑 、 一水合肼 、 N,N'-二环己基碳二亚胺 作用下， 以 四氢呋喃 、 氯仿 、 水 、 乙酸乙酯 为溶剂， 生成 N-[(1S,3S)-1-methyl-1,2,3,4-tetrahydro-β-carboline-3-carbonyl]-N'-glutaminylhydrazine
  参考文献：
  名称：

  A class of oral N-[(1S,3S)-1-methyl-1,2,3,4-tetrahydro-β-carboline-3-carbonyl]- N′-(amino-acid-acyl)hydrazine: Discovery, synthesis, in vitro anti-platelet aggregation/in vivo anti-thrombotic evaluation and 3D QSAR analysis

  摘要：

  The in vivo anti-thrombotic activities of amino acid modified tetrahydro-beta-carbolines depended upon the proximity of the side chain of the amino acid residue to the carboline-cycle. Based on this proximity the computerized screening of various tetrahydro-beta-carboline derivatives was performed and N-[(1S,3S)-1-methyl-1,2,3,4-tetrahydro-beta-carboline-3-carbonyl]-N'-(amino-acid-acyl)hydrazines were explored having large proximity. The in vivo anti-thrombotic assays explored that at a dose of 10 nmol/kg eighteen novel N-[(1S,3S)-1-methyl-1,2,3,4-tetrahydro-beta-carboline-3-carbonyl [-N'-(amino-acid-acyl)hydrazines were orally efficacious. (C) 2011 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2011.04.037