2-[(S)-1-(9-{benzyl-[2-(8-benzyloxy-2-oxo-1,2-dihydroquinolin-5-yl)-2-oxoethyl]-amino}nonyl)pyrrolidin-3-yl]-2,2-diphenylacetamide

• 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: 2-[(S)-1-(9-{benzyl-[2-(8-benzyloxy-2-oxo-1,2-dihydroquinolin-5-yl)-2-oxoethyl]-amino}nonyl)pyrrolidin-3-yl]-2,2-diphenylacetamide
• 英文别名: 2-[(3S)-1-[9-[benzyl-[2-oxo-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
• 化学式: C₅₂H₅₈N₄O₄
• 分子量: 803.057
• InChiKey: ZCQFBGRSDMTHMO-USYZEHPZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.6
• 重原子数：
  60
• 可旋转键数：
  22
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  105
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-[(S)-1-(9-{benzyl-[2-(8-benzyloxy-2-oxo-1,2-dihydroquinolin-5-yl)-2-oxoethyl]-amino}nonyl)pyrrolidin-3-yl]-2,2-diphenylacetamide 在 sodium tetrahydroborate 作用下， 以 乙醇 为溶剂， 生成 2-[(S)-1-(9-{benzyl-[2-(8-benzyloxy-2-oxo-1,2-dihydroquinolin-5-yl)-2-hydroxyethyl]-amino}nonyl)pyrrolidin-3-yl]-2,2-diphenylacetamide
  参考文献：
  名称：

  Discovery of muscarinic acetylcholine receptor antagonist and beta 2 adrenoceptor agonist (MABA) dual pharmacology molecules

  摘要：

  We sought to design dual pharmacology bronchodilators targeting both the M-3 muscarinic acetylcholine and beta-2 adrenergic (beta(2)) receptors by applying our multivalent approach to drug discovery. Herein, we describe our initial discovery and the SAR of the first such compounds with matched potencies at both receptors. (C) 2011 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2011.01.043
• 作为产物：
  描述：

  3-(S)-(1-氨基甲酰-1,1-二苯基甲基)吡咯烷 在 三氧化硫吡啶 、 sodium cyanoborohydride 、 potassium carbonate 、 二甲基亚砜 、 三乙胺 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 生成 2-[(S)-1-(9-{benzyl-[2-(8-benzyloxy-2-oxo-1,2-dihydroquinolin-5-yl)-2-oxoethyl]-amino}nonyl)pyrrolidin-3-yl]-2,2-diphenylacetamide
  参考文献：
  名称：

  Discovery of muscarinic acetylcholine receptor antagonist and beta 2 adrenoceptor agonist (MABA) dual pharmacology molecules

  摘要：

  We sought to design dual pharmacology bronchodilators targeting both the M-3 muscarinic acetylcholine and beta-2 adrenergic (beta(2)) receptors by applying our multivalent approach to drug discovery. Herein, we describe our initial discovery and the SAR of the first such compounds with matched potencies at both receptors. (C) 2011 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2011.01.043

文献信息

• Diarymethyl and related compounds
  申请人：Mammen Mathia

  公开号：US20080114030A1

  公开（公告）日：2008-05-15

  This invention provides compounds of formula I: wherein R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , Ar 1 , Ar 2 , E, a, b, c and z are as defined in the specification, or a pharmaceutically acceptable salt or solvate or stereoisomer thereof. The compounds of this invention possess both β 2 adrenergic receptor agonist and muscarinic receptor antagonist activity and therefore, such compounds are useful for treating pulmonary disorders, such as chronic obstructive pulmonary disease and asthma.

  本发明提供了I式化合物：其中R1、R2、R3、R4、R5、R6、R7、Ar1、Ar2、E、a、b、c和z如规范中所定义，或其药学上可接受的盐、溶剂或立体异构体。本发明的化合物具有β2肾上腺素受体激动剂和肌动蛋白受体拮抗剂活性，因此，这些化合物可用于治疗肺部疾病，如慢性阻塞性肺疾病和哮喘。
• DIARYLMETHYL AND RELATED COMPOUNDS
  申请人：Mammen Mathai

  公开号：US20110015152A1

  公开（公告）日：2011-01-20

  This invention provides compounds of formula I: wherein R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , Ar 1 , Ar 2 , E, a, b, c and z are as defined in the specification, or a pharmaceutically acceptable salt or solvate or stereoisomer thereof. The compounds of this invention possess both β 2 adrenergic receptor agonist and muscarinic receptor antagonist activity and therefore, such compounds are useful for treating pulmonary disorders, such as chronic obstructive pulmonary disease and asthma.

  该发明提供了I式化合物：其中R1、R2、R3、R4、R5、R6、R7、Ar1、Ar2、E、a、b、c和z如规范中所定义，或其药学上可接受的盐、溶剂或立体异构体。该发明的化合物具有β2肾上腺素受体激动剂和毒蕈碱受体拮抗剂活性，因此这些化合物可用于治疗肺部疾病，如慢性阻塞性肺疾病和哮喘。
• [EN] DIARYLMETHYL AND RELATED COMPOUNDS HAVING BETA2 ANDRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY<br/>[FR] DIARYLMETHYLE ET COMPOSES APPARENTES
  申请人：THERAVANCE INC

  公开号：WO2004089892A3

  公开（公告）日：2004-12-09
• US7829728B2
  申请人：——

  公开号：US7829728B2

  公开（公告）日：2010-11-09
• US8008278B2
  申请人：——

  公开号：US8008278B2

  公开（公告）日：2011-08-30