(S)-1-(2-(3-(2-cyanophenoxy)-2-hydroxypropylamino)ethyl)-3-(2-(2-fluoroethyl)-2H-tetrazol-5-yl)urea | 1323276-46-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: (S)-1-(2-(3-(2-cyanophenoxy)-2-hydroxypropylamino)ethyl)-3-(2-(2-fluoroethyl)-2H-tetrazol-5-yl)urea
• 英文别名: 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-[2-(2-fluoroethyl)tetrazol-5-yl]urea
• CAS: 1323276-46-5
• 化学式: C₁₆H₂₁FN₈O₃
• 分子量: 392.393
• InChiKey: LXFYBZNDZHSJIX-ZDUSSCGKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  28
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  150
• 氢给体数：
  4
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  tert-butyl 2-(3-(2-(2-fluoroethyl)-2H-tetrazol-5-yl)ureido)ethylcarbamate 在 二乙基甲氧基硼烷 、 N,N-二异丙基乙胺 、 三氟乙酸 、 ytterbium(III) triflate 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 生成 (S)-1-(2-(3-(2-cyanophenoxy)-2-hydroxypropylamino)ethyl)-3-(2-(2-fluoroethyl)-2H-tetrazol-5-yl)urea
  参考文献：
  名称：

  Synthesis and Cardiac Imaging of ¹⁸F-Ligands Selective for β₁-Adrenoreceptors

  摘要：

  A series of potent and selective beta(1)-adrenoreceptor ligands were identified (IC50 range, 0.04-0.25 nM; beta(1)/beta(2) selectivity range, 65-450-fold), labeled with the PET radioisotope fluorine-18 and evaluated in normal Sprague-Dawley rats. Tissue distribution studies demonstrated uptake of each radiotracers from the blood pool into the myocardium (0.48-0.62% ID/g), lung (0.63-0.97% ID/g), and liver (1.03-1.14% ID/g). Dynamic mu PET imaging confirmed the in vivo dissection studies.

  DOI：

  10.1021/ml1002458

文献信息

• Synthesis and Cardiac Imaging of ¹⁸F-Ligands Selective for β₁-Adrenoreceptors
  作者：Heike S. Radeke、Ajay Purohit、Thomas D. Harris、Kelley Hanson、Reinaldo Jones、Carol Hu、Padmaja Yalamanchili、Megan Hayes、Ming Yu、Mary Guaraldi、Mikhail Kagan、Michael Azure、Michael Cdebaca、Simon Robinson、David Casebier

  DOI：10.1021/ml1002458

  日期：2011.9.8

  A series of potent and selective beta(1)-adrenoreceptor ligands were identified (IC50 range, 0.04-0.25 nM; beta(1)/beta(2) selectivity range, 65-450-fold), labeled with the PET radioisotope fluorine-18 and evaluated in normal Sprague-Dawley rats. Tissue distribution studies demonstrated uptake of each radiotracers from the blood pool into the myocardium (0.48-0.62% ID/g), lung (0.63-0.97% ID/g), and liver (1.03-1.14% ID/g). Dynamic mu PET imaging confirmed the in vivo dissection studies.