(S)-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4-oxo-6-(2,4,6-trifluorobenzylamino)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid | 1171822-72-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: (S)-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4-oxo-6-(2,4,6-trifluorobenzylamino)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
• 英文别名: 1-[(1S)-1-(hydroxymethyl)-2,2-dimethyl-propyl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenyl)methylamino]-1,8-naphthyridine-3-carboxylic acid；1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenyl)methylamino]-1,8-naphthyridine-3-carboxylic acid
• CAS: 1171822-72-2
• 化学式: C₂₃H₂₄F₃N₃O₅
• 分子量: 479.456
• InChiKey: MWBPSTHEYANHAS-GOSISDBHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  34
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  112
• 氢给体数：
  3
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  2-氯-6-甲氧基烟酸 在 咪唑 、 氯化亚砜 、 水 、 溴 、 sodium methylate 、 palladium diacetate 、 potassium carbonate 、 caesium carbonate 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 、 三乙胺 、 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 溶剂黄146 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 生成 (S)-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4-oxo-6-(2,4,6-trifluorobenzylamino)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
  参考文献：
  名称：

  6-Benzylamino 4-oxo-1,4-dihydro-1,8-naphthyridines and 4-oxo-1,4-dihydroquinolines as HIV integrase inhibitors

  摘要：

  SAR studies on the quinolone carboxylic acid class of HIV-1 integrase inhibitors focused on improving the metabolic stability and led to the discovery of 27 and 38. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.11.108

文献信息

• NOVEL COMPOSITIONS AND METHODS OF USE
  申请人：CHEN Huanming

  公开号：US20110269741A1

  公开（公告）日：2011-11-03

  Described herein are novel enzyme inhibitors. In some embodiments the enzyme inhibitors are integrase inhibitors, particularly HIV integrase inhibitors. Also described herein are compositions containing them and methods of using them. Thus, the compounds and compositions described herein are useful for the in vitro and in vivo inhibition of HIV integrase as a method of treating or preventing HIV, AIDS or related disorders.

  本文介绍了新型酶抑制剂。在某些实施例中，酶抑制剂是整合酶抑制剂，特别是HIV整合酶抑制剂。本文还介绍了包含它们的组合物和使用它们的方法。因此，本文所描述的化合物和组合物可用于体外和体内抑制HIV整合酶作为治疗或预防HIV、艾滋病或相关疾病的方法。
• [EN] NOVEL COMPOSITIONS AND METHODS OF USE<br/>[FR] NOUVELLES COMPOSITIONS ET PROCÉDÉS D'UTILISATION
  申请人：ARDEA BIOSCIENCES INC

  公开号：WO2009089263A2

  公开（公告）日：2009-07-16

  Described herein are novel enzyme inhibitors. In some embodiments the enzyme inhibitors are integrase inhibitors, particularly HIV integrase inhibitors. Also described herein are compositions containing them and methods of using them. Thus, the compounds and compositions described herein are useful for the in vitro and in vivo inhibition of HIV integrase as a method of treating or preventing HIV, AIDS or related disorders.
• 6-Benzylamino 4-oxo-1,4-dihydro-1,8-naphthyridines and 4-oxo-1,4-dihydroquinolines as HIV integrase inhibitors
  作者：Johnny Y. Nagasawa、Jenny Song、Huanming Chen、Hong-Woo Kim、Julie Blazel、Samedy Ouk、Bettina Groschel、Virginia Borges、Voon Ong、Li-Tain Yeh、Jean-Luc Girardet、Jean-Michel Vernier、Anneke K. Raney、Anthony B. Pinkerton

  DOI：10.1016/j.bmcl.2010.11.108

  日期：2011.1

  SAR studies on the quinolone carboxylic acid class of HIV-1 integrase inhibitors focused on improving the metabolic stability and led to the discovery of 27 and 38. (C) 2010 Elsevier Ltd. All rights reserved.