| 1056930-01-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• CAS: 1056930-01-8
• 化学式: C₂₂H₂₁N₂O₂S
• 分子量: 377.487
• InChiKey: NJVGVSRTYOTTKN-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  4.53
• 重原子数：
  27.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  44.42
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  、 S-adenosyl methionine 在 N-羟基-7-氮杂苯并三氮唑 、 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 二甲基亚砜 为溶剂， 反应 1.0h， 生成 1-(4-((3-((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(methyl)sulfonio)-1-carboxypropyl)amino)-4-oxobutyl)-4-((E)-(3-methylbenzo[d]thiazol-2(3H)-ylidene)methyl)quinolin-1-ium
  参考文献：
  名称：

  Rational design of SAM analogues targeting SAM-II riboswitch aptamer

  摘要：

  Riboswitches are noncoding RNA elements embedded in 5'-untranslated region of many bacterial mRNAs regulating gene expression in response to essential metabolites. They are unique from other RNA targets because they have evolved to form specific structural receptors for the purpose of binding small molecular metabolites suggesting that structure-based rational drug design approach may be used in designing metabolite mimics targeting riboswitches. We have developed a fluorescence binding assay for SAM-II riboswitch aptamer and identified an S-adenosylmethionine (SAM) analogue that selectively binds to SAM-II riboswitch aptamer with comparable binding affinity to its native metabolite using structure-based design approach. (c) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.04.033