呋喃-3-基(羟基)甲磺酸钠 | 1037303-31-3

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 中文名称: 呋喃-3-基(羟基)甲磺酸钠
• 英文名称: sodium furan-3-yl(hydroxy)methanesulfonate
• 英文别名: sodium furan-3-carbaldehyde bisulphite；sodium;furan-3-yl(hydroxy)methanesulfonate
• CAS: 1037303-31-3
• 化学式: C₅H₅O₅S*Na
• 分子量: 200.147
• InChiKey: ILAGTJBDJVIXEL-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -3.18
• 重原子数：
  12.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  90.57
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  1,1,2,2-乙烷四甲腈 、 呋喃-3-基(羟基)甲磺酸钠 生成 2-(2-furyl)-3,3,4-tricyano-5-amino-2,3-dihydrofuran
  参考文献：
  名称：

  ALEKSEEV, V. V.;NASAKIN, O. E.;KUXTIN, V. A.;PETROV, G. N.;OBTEMPERANSKAY+

  摘要：

  DOI：
• 作为产物：
  描述：

  3-糠醛 在 sodium disulfite 作用下， 以 乙醇 为溶剂， 生成 呋喃-3-基(羟基)甲磺酸钠
  参考文献：
  名称：

  5-Acetyl-2-arylbenzimidazoles as antiviral agents. Part 4

  摘要：

  Within a project aimed at discovering new Flaviviridae inhibitors, new variously substituted 2-phenylbenzimidazoles were synthesized and evaluated in cell-based assays for cytotoxicity and antiviral activity against viruses representatives of the three genera of the Flaviviridae family, i.e.: Pestivirus (BVDV), Flavivirus (YFV) and Hepacivirus (HCV). Title compounds were also tested against RNA viruses representative of other single-stranded, positive-sense (ssRNA(+)) negative-sense (RNA(-)), or double-stranded (dsRNA) genomes, as well as against representatives of two DNA virus families.Nine compounds showed activity against BVDV (EC50 = 0.8-8.0 mu M), compound 31 being the most potent (EC50 = 0.80 mu M) and selective (SI = CC50/EC50 = >100). When tested in an HCV replicon assay, compound 31 resulted again the most potent, displaying an EC50 value of 1.11 mu M and an SI of 100. Besides inhibiting BVDV, two compounds (35 and 38) showed a moderate activity also against YFV (EC50 = 13 mu M). Interestingly, 35 was moderately active also against RSV (EC50 = 25 mu M). (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.03.038

文献信息

• A combined in silico / in vitro approach unveils common molecular requirements for efficient BVDV RdRp binding of linear aromatic N-polycyclic systems
  作者：A. Carta、I. Briguglio、S. Piras、P. Corona、R. Ibba、E. Laurini、M. Fermeglia、S. Pricl、N. Desideri、E.M. Atzori、P. La Colla、G. Collu、I. Delogu、R. Loddo

  DOI：10.1016/j.ejmech.2016.03.080

  日期：2016.7

  according to which two hydrogen bond acceptors and one hydrophobic aromatic feature are shared by all molecular series in binding the viral polymerase. The pharmacophoric information was used to retrieve a putative binding site on the surface of the BVDV RdRp and to guide compound docking within the protein binding site. The affinity of all compounds towards the enzyme was scored via molecular dynamics-based

  在这项工作中，我们介绍和讨论一整套新的和以前合成的化合物，它们分别属于5个不同的线性芳族N-多环系统分子类别，可有效抑制牛病毒性腹泻病毒（BVDV）感染。耦合的计算机/体外研究人员使用分子生物学原理来解释所有分子对BVDV RNA依赖性RNA聚合酶（RdRp）NS5B的显着亲和力。我们最初开发了三维共有特征的药效团模型，根据该模型，两个分子结合病毒聚合酶时，两个氢键受体和一个疏水性芳香族特征将共享。药效学信息用于检索BVDV RdRp表面上的推定结合位点，并指导化合物对接在蛋白质结合位点内。通过基于分子动力学的模拟对所有化合物对酶的亲和力进行了评分，显示出与体外EC 50的高度相关性数据。确定参与抑制剂结合的蛋白质残基的相互作用谱，突出显示了氨基酸R295和Y674是两个基本的H键供体，而两个疏水腔HC1（残基A221，I261，I287和Y289）和HC2（残基V216） ，Y303，V
• Synthesis and antiviral activity of new phenylimidazopyridines and N-benzylidenequinolinamines derived by molecular simplification of phenylimidazo[4,5-g]quinolines
  作者：Roberta Loddo、Irene Briguglio、Paola Corona、Sandra Piras、Mario Loriga、Giuseppe Paglietti、Antonio Carta、Giuseppina Sanna、Gabriele Giliberti、Cristina Ibba、Pamela Farci、Paolo La Colla

  DOI：10.1016/j.ejmech.2014.07.011

  日期：2014.9

  assays for cytotoxicity and antiviral activity against representatives of two DNA virus families as wells as against representatives of RNA virus families containing single-stranded, either positive-sense (ssRNA+) or negative-sense (ssRNA−), and double-stranded genomes (dsRNA). Some imidazo[4,5-b]pyridines emerged as new derivatives endowed with antiviral activity against Vaccinia Virus (VV) at concentrations

  继续进行有关一系列新的角和线性偶氮双环和三环衍生物的抗病毒活性的研究计划，现在我们简化并修饰了4-氯-2-（4-硝基苯基）-3 H-咪唑[4，通过消除中心环或咪唑环的打开，先前产生活性最高的衍生物的5- g ]喹啉1分别获得各种咪唑并吡啶和N-亚苄基喹啉胺。 标题化合物中的细胞毒性和抗病毒活性对两个DNA病毒科的代表，孔中作为对含有单链，无论是正链（单链RNA的RNA病毒科的代表基于细胞的测定中测试+）或负义单链RNA（-）和双链基因组（dsRNA）。一些咪唑并[4,5- b ]吡啶以新衍生物的形式出现，在2至16μM的浓度范围内具有抗痘苗病毒（VV）的抗病毒活性。特别是，化合物2b的功效比用作参考药物的西多福韦强约10倍。同样，咪唑并[4,5- c ]吡啶和N-亚苄基喹啉胺衍生物在1.2至28μM的浓度范围内具有抗牛病毒性腹泻病毒（BVDV）的活性。所有上述化合物1，图3a和3f中显示出EC
• WO2008/81266
  申请人：——

  公开号：——

  公开（公告）日：——