MSB-A2b | 1233851-70-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶并嘧啶类
• 英文名称: MSB-A2b
• 英文别名: 1-carbamoyl-7-imino-6,7-dihydro-3-(2'-hydroxyphenyl)-6-(4''-hydroxyphenyl)-imidazo[1,5-c]imidazole；3-(2-hydroxyphenyl)-6-(4-hydroxyphenyl)-7-imino-5H-imidazo[1,5-c]imidazole-1-carboxamide
• CAS: 1233851-70-1
• 化学式: C₁₈H₁₅N₅O₃
• 分子量: 349.349
• InChiKey: ZCSCJDHELUFNBQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  26
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  129
• 氢给体数：
  4
• 氢受体数：
  5

反应信息

• 作为产物：
  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