6-(2,2-diphenylethylamino)-9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl)-N-(2-(3-phenethylureido)ethyl)-9H-purine-2-carboxamide | 380221-69-2

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 嘌呤核苷
• 英文名称: 6-(2,2-diphenylethylamino)-9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl)-N-(2-(3-phenethylureido)ethyl)-9H-purine-2-carboxamide
• 英文别名: 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(2-phenylethylcarbamoylamino)ethyl]purine-2-carboxamide
• CAS: 380221-69-2
• 化学式: C₃₈H₄₃N₉O₆
• 分子量: 721.816
• InChiKey: UIAIVTOETXIUKM-RBANDXJHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  53
• 可旋转键数：
  15
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  205
• 氢给体数：
  7
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  N-(2-Aminoethyl)-6-[(2,2-diphenylethyl)amino]-9-{(2R,3R,4S,5S)-5-[(ethylamino)carbonyl]-3,4-dihydroxytetrahydro-2-furanyl}-9H-purine-2-carboxamide 、 N-(1H-imidazol-1-ylcarbonyl)-2-phenethylamine 以 异丙醇 、 甲苯 为溶剂， 生成 6-(2,2-diphenylethylamino)-9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl)-N-(2-(3-phenethylureido)ethyl)-9H-purine-2-carboxamide
  参考文献：
  名称：

  SAR of a series of inhaled A2A agonists and comparison of inhaled pharmacokinetics in a preclinical model with clinical pharmacokinetic data

  摘要：

  COPD is a major cause of mortality in the western world. A(2A) agonists are postulated to reduce the lung inflammation that causes COPD. The cardiovascular effects of A(2A) agonists dictate that a compound needs to be delivered by inhalation to be therapeutically useful. The pharmacological and pharmacokinetic SAR of a series of inhaled A(2A) agonists is described leading through to human pharmacokinetic data for a clinical candidate. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.05.027

文献信息

• SAR of a series of inhaled A2A agonists and comparison of inhaled pharmacokinetics in a preclinical model with clinical pharmacokinetic data
  作者：Simon J. Mantell、Peter T. Stephenson、Sandra M. Monaghan、Graham N. Maw、Michael A. Trevethick、Michael Yeadon、Don K. Walker、Matthew D. Selby、David V. Batchelor、Stuart Rozze、Helene Chavaroche、Arnaud Lemaitre、Karen N. Wright、Lynsey Whitlock、Emilio F. Stuart、Patricia A. Wright、Fiona Macintyre

  DOI：10.1016/j.bmcl.2009.05.027

  日期：2009.8

  COPD is a major cause of mortality in the western world. A(2A) agonists are postulated to reduce the lung inflammation that causes COPD. The cardiovascular effects of A(2A) agonists dictate that a compound needs to be delivered by inhalation to be therapeutically useful. The pharmacological and pharmacokinetic SAR of a series of inhaled A(2A) agonists is described leading through to human pharmacokinetic data for a clinical candidate. (C) 2009 Elsevier Ltd. All rights reserved.