N'-(2-amino-1,2-dicyanovinyl)-N-(4-hydroxyphenyl)formimidamide | 1233851-80-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: N'-(2-amino-1,2-dicyanovinyl)-N-(4-hydroxyphenyl)formimidamide
• 英文别名: N1-(2-amino-1,2-dicyanovinyl)-N2-(4'-hydroxyphenyl)formamidine
• CAS: 1233851-80-3
• 化学式: C₁₁H₉N₅O
• 分子量: 227.225
• InChiKey: MEOKSPWBFRYYOV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.05
• 重原子数：
  17.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  118.22
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  N'-(2-amino-1,2-dicyanovinyl)-N-(4-hydroxyphenyl)formimidamide 、 水杨醛 在 三乙胺 作用下， 以 乙醇 、 乙酸乙酯 为溶剂， 反应 408.0h， 以34%的产率得到MSB-A2b
  参考文献：
  名称：

  In silico directed chemical probing of the adenosine receptor family

  摘要：

  One of the grand challenges in chemical biology is identifying a small-molecule modulator for each individual function of all human proteins. Instead of targeting one protein at a time, an efficient approach to address this challenge is to target entire protein families by taking advantage of the relatively high levels of chemical promiscuity observed within certain boundaries of sequence phylogeny. We recently developed a computational approach to identifying the potential protein targets of compounds based on their similarity to known bioactive molecules for almost 700 targets. Here, we describe the direct identification of novel antagonists for all four adenosine receptor subtypes by applying our virtual profiling approach to a unique synthesis-driven chemical collection composed of 482 biologically-orphan molecules. These results illustrate the potential role of in silico target profiling to guide efficiently screening campaigns directed to discover new chemical probes for all members of a protein family. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.03.048

文献信息

• Adenine Derivatives: Promising Candidates for Breast Cancer Treatment
  作者：Pedro Figueiredo、Marta Costa、Olívia Pontes、Fátima Baltazar、Fernanda Proença

  DOI：10.1002/ejoc.201800629

  日期：2018.8.7

  We acknowledge the financial support from University of Minho, Fundacao para a Ciencia e a Tecnologia (FCT) and FEDER-COMPETE through Centro de Quimica (UID/QUI/00686/ 2013 and UID/QUI/0686/2016). The NMR spectrometer Bruker Avance III 400 is part of the National NMR Network (RNRMN) and was purchased within the framework of the National Program for Scientific Re-equipment, contract REDE/1517/RMN/ 2005

  我们感谢 Minho 大学、Fundacao para a Ciencia ea Tecnologia (FCT) 和 FEDER-COMPETE 通过 Centro de Quimica (UID/QUI/00686/2013 和 UID/QUI/0686/2016) 的财政支持。NMR 波谱仪 Bruker Avance III 400 是国家核磁共振网络 (RNRMN) 的一部分，是在国家科学再设备计划框架内购买的，合同 REDE/1517/RMN/2005，资金来自 POCI 2010 (FEDER) 和FCT。这项工作也是在 NORTE-01-0145-FEDER-000013 项目的范围内开发的，由葡萄牙伙伴关系协议下的北葡萄牙区域运营计划 (NORTE 2020) 通过欧洲区域发展基金 (FEDER) 提供支持，以及通过竞争力因素运营计划 (COMPETE) 和国家基金，通过
• Synthesis and radical scavenging activity of phenol–imidazole conjugates
  作者：Carla Correia、Cláudia Leite、M. Fernanda Proença、M. Alice Carvalho

  DOI：10.1016/j.bmcl.2014.04.026

  日期：2014.6

  Novel hydroxylated benzylideneamino imidazole derivatives were synthesized and their radical scavenging activity was assessed against DPPH and hydroxyl radicals. In the DPPH assay, most of the synthesized compounds showed an IC50 in the range 3.2 mu M <= IC50 <= 8.4 mu M, lower than the reference compound trolox (IC50 = 9.5 mu M) or the parent aldehydes (5.4 mu M <= IC50 <= 11.6 mu M). The activity depends mainly on the phenolic subunit (number and position of the hydroxyl groups) and the extent of conjugation with the imidazole ring. In the deoxyribose assay, all the compounds, including parent imidazoles and aldehydes, showed high activity against the hydroxyl radical and the ability to chelate iron ions. At 5 mu M concentration, the compounds protected the deoxyribose from degradation by hydroxyl radical between 62% and 38%. (C) 2014 Elsevier Ltd. All rights reserved.