1-[4-[(3,4-Dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(3,4-dimethylphenyl)urea | 1394293-77-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-[4-[(3,4-Dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(3,4-dimethylphenyl)urea
• CAS: 1394293-77-6
• 化学式: C₂₀H₂₂N₄O₄S
• 分子量: 414.485
• InChiKey: ADSIMBINEFSANR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  29
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  122
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  5-氨基-3,4-二甲基异唑 在 4-二甲氨基吡啶 、 溶剂黄146 、 三乙胺 、 N,N-二异丙基乙胺 、 锌 作用下， 以 四氢呋喃 、 二氯甲烷 、 乙腈 为溶剂， 反应 44.0h， 生成 1-[4-[(3,4-Dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(3,4-dimethylphenyl)urea
  参考文献：
  名称：

  Virtual screening leads to the discovery of novel non-nucleotide P2Y1 receptor antagonists

  摘要：

  The P2Y(1) receptor (P2Y(1)R) is a G protein-coupled receptor naturally activated by extracellular ADP. Its stimulation is an essential requirement of ADP-induced platelet aggregation, thus making antagonists highly sought compounds for the development of antithrombotic agents. Here, through a virtual screening campaign based on a pharmacophoric representation of the common characteristics of known P2Y(1)R ligands and the putative shape and size of the receptor binding pocket, we have identified novel antagonist hits of mu M affinity derived from a N,N'-bis-arylurea chemotype. Unlike the vast majority of known P2Y(1)R antagonists, these drug-like compounds do not have a nucleotidic scaffold or highly negatively charged phosphate groups. Hence, our compounds may provide a direction for the development of receptor probes with altered physicochemical properties. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmc.2012.06.044

文献信息

• Virtual screening leads to the discovery of novel non-nucleotide P2Y1 receptor antagonists
  作者：Stefano Costanzi、T. Santhosh Kumar、Ramachandran Balasubramanian、T. Kendall Harden、Kenneth A. Jacobson

  DOI：10.1016/j.bmc.2012.06.044

  日期：2012.9

  The P2Y(1) receptor (P2Y(1)R) is a G protein-coupled receptor naturally activated by extracellular ADP. Its stimulation is an essential requirement of ADP-induced platelet aggregation, thus making antagonists highly sought compounds for the development of antithrombotic agents. Here, through a virtual screening campaign based on a pharmacophoric representation of the common characteristics of known P2Y(1)R ligands and the putative shape and size of the receptor binding pocket, we have identified novel antagonist hits of mu M affinity derived from a N,N'-bis-arylurea chemotype. Unlike the vast majority of known P2Y(1)R antagonists, these drug-like compounds do not have a nucleotidic scaffold or highly negatively charged phosphate groups. Hence, our compounds may provide a direction for the development of receptor probes with altered physicochemical properties. Published by Elsevier Ltd.