N-{2-[({[2-(di-isopropylamino)ethyl]amino}carbonyl)amino]ethyl}-6-[(2,2-diphenylethyl)amino]-9-{(2R,3R,4S,5S)-5-[(ethylamino)carbonyl]-3,4-dihydroxytetrahydro-2-furanyl}-9H-purine-2-carboxamide | 380221-57-8

• 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: N-{2-[({[2-(di-isopropylamino)ethyl]amino}carbonyl)amino]ethyl}-6-[(2,2-diphenylethyl)amino]-9-{(2R,3R,4S,5S)-5-[(ethylamino)carbonyl]-3,4-dihydroxytetrahydro-2-furanyl}-9H-purine-2-carboxamide
• 英文别名: 6-(2,2-diphenylethylamino)-N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
• CAS: 380221-57-8
• 化学式: C₃₈H₅₂N₁₀O₆
• 分子量: 744.894
• InChiKey: CBXMPJBAKVKAMV-RBANDXJHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  54
• 可旋转键数：
  17
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  208
• 氢给体数：
  7
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  N-[2-(diisopropylamino)ethyl]-1H-imidazole-1-carboxamide 、 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 以 异丙醇 、 甲苯 为溶剂， 生成 N-{2-[({[2-(di-isopropylamino)ethyl]amino}carbonyl)amino]ethyl}-6-[(2,2-diphenylethyl)amino]-9-{(2R,3R,4S,5S)-5-[(ethylamino)carbonyl]-3,4-dihydroxytetrahydro-2-furanyl}-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

• Combination of an adenosine A2A-receptor agonist and tiotropium or a derivative thereof for treating obstructive airways and other inflammatory diseases
  申请人：Boehringer Ingelheim Pharma KG

  公开号：US20030013675A1

  公开（公告）日：2003-01-16

  A combination of therapeutic agents useful in the treatment of obstructive airways and other inflammatory diseases comprising (i) an adenosine A 2A receptor agonist; and (ii) an anti-cholinergic agent, preferably comprising a member selected from the group consisting of tiotropium and derivatives thereof; the combination being therapeutically effective in the treatment of the diseases when administered by inhalation; as well as to a method of treating the obstructive airways and other inflammatory diseases comprising administering separately, simultaneously or sequentially to the mammal by inhalation a therapeutically effective amount of the combination of therapeutic agents; as well as to a pharmaceutical composition comprising a pharmaceutically acceptable carrier together with the combination of therapeutic agents; as well as to a product containing the compounds of the combination for separate, simultaneous or sequential administration by inhalation to a mammal for the treatment of obstructive airways and other inflammatory diseases. It is preferred that the anti-cholinergic agent component be tiotropium bromide.

  一种用于治疗阻塞性气道和其他炎症性疾病的治疗剂组合，包括(i) 一种腺苷 A 2A 受体激动剂；以及(ii) 抗胆碱能药物，优选包含选自由噻托溴铵及其衍生物组成的组中的成员；当通过吸入给药时，该组合对治疗疾病有效；以及治疗阻塞性气道和其他炎症性疾病的方法，包括通过吸入给哺乳动物分别、同时或依次给药治疗有效量的治疗剂组合；以及包含药学上可接受的载体和治疗剂组合物的药物组合物；以及包含组合物化合物的产品，用于通过吸入对哺乳动物单独、同时或连续给药，以治疗阻塞性气道和其他炎症性疾病。抗胆碱能药物成分最好是噻托溴铵。
• 2-AMINOCARBONYL-9H-PURINE DERIVATIVES
  申请人：Pfizer Limited

  公开号：EP1292604B1

  公开（公告）日：2009-05-13
• COMBINATION OF AN ADENOSINE A2A-RECEPTOR AGONIST AND TIOTROPIUM OR A DERIVATIVE THEREOF FOR TREATING OBSTRUCTIVE AIRWAYS
  申请人：Boehringer Ingelheim Pharma GmbH & Co.KG

  公开号：EP1397140A2

  公开（公告）日：2004-03-17
• [EN] COMBINATION OF AN ADENOSINE A2A-RECEPTOR AGONIST AND TIOTROPIUM OR A DERIVATIVE THEREOF FOR TREATING OBSTRUCTIVE AIRWAYS AND OTHER INFLAMMATORY DISEASES<br/>[FR] COMBINAISON D'AGONISTE VIS-A-VIS DU RECEPTEUR DE L'ADENOSINE A2A-ET DE TIOTROPIUM OU DE DERIVE DE CETTE SUBSTANCE, POUR LE TRAITEMENT DE L'OBSTRUCTION DES VOIES RESPIRATOIRES ET D'AUTRES MALADIES INFLAMMATOIRES
  申请人：BOEHRINGER INGELHEIM PHARMA

  公开号：WO2002094273A2

  公开（公告）日：2002-11-28

  A combination of therapeutic agents useful in the treatment of obstructive airways and other inflammatory diseases comprising (i) an adenosine A2 receptor agonist; and (ii) an anti-cholinergic agent, preferably comprising a member selected from the group consisting of tiotropium and derivatives thereof; the combination being therapeutically effective in the treatment of the diseases when administered by inhalation; as well as to a method of treating the obstructive airways and other inflammatory diseases comprising administering separately, simultaneously or sequentially to the mammal by inhalation a therapeutically effective amount of the combination of therapeutic agents; as well as to a pharmaceutical composition comprising a pharmaceutically acceptable carrier together with the combination of therapeutic agents; as well as to a product containing the compounds of the combination for separate, simultaneous or sequential administration by inhalation to a mammal for the treatment of obstructive airways and other inflammatory diseases. It is preferred that the anti-cholinergic agent component be tiotropium bromide.
• 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.