3-[2-(2,4-dimethoxyphenyl)ethyl]-1-cyclopentylpropan-1-one | 625446-78-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 3-[2-(2,4-dimethoxyphenyl)ethyl]-1-cyclopentylpropan-1-one
• 英文别名: 3-(3-chloro-4-methoxy-phenyl)-1-cyclopentyl-propan-1-one；3-(3-chloro-4-methoxyphenyl)-1-cyclopentylpropan-1-one
• CAS: 625446-78-8
• 化学式: C₁₅H₁₉ClO₂
• 分子量: 266.768
• InChiKey: MCQVSJJFHDYFIS-UHFFFAOYSA-N

物化性质

• 沸点：
  376.2±27.0 °C(Predicted)
• 密度：
  1.144±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-[2-(2,4-dimethoxyphenyl)ethyl]-1-cyclopentylpropan-1-one 在 sodium hydroxide 、 磺酰氯 、 sodium hydride 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 3-chloro-6-[2-(3-chloro-4-methoxy-phenyl)-ethyl]-6-cyclopentyl-4-hydroxy-5,6-dihydro-pyran-2-one
  参考文献：
  名称：

  Identification and structure-based optimization of novel dihydropyrones as potent HCV RNA polymerase inhibitors

  摘要：

  A novel class of non-nucleoside HCV NS5B polymerase inhibitors has been identified from screening. A co-crystal structure revealed an allosteric binding site in the protein that required a unique conformational change to accommodate inhibitor binding. Herein we report the structure-activity relationships (SARs) of this novel class of dihydropyrone-containing compounds that show potent inhibitory activities against the HCV RNA polymerase in biochemical assays.

  DOI：

  10.1016/j.bmcl.2006.06.065
• 作为产物：
  描述：

  3-(3-氯-4-甲氧苯基)丙酸 在 三苯基膦 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 3-[2-(2,4-dimethoxyphenyl)ethyl]-1-cyclopentylpropan-1-one
  参考文献：
  名称：

  Identification and structure-based optimization of novel dihydropyrones as potent HCV RNA polymerase inhibitors

  摘要：

  A novel class of non-nucleoside HCV NS5B polymerase inhibitors has been identified from screening. A co-crystal structure revealed an allosteric binding site in the protein that required a unique conformational change to accommodate inhibitor binding. Herein we report the structure-activity relationships (SARs) of this novel class of dihydropyrone-containing compounds that show potent inhibitory activities against the HCV RNA polymerase in biochemical assays.

  DOI：

  10.1016/j.bmcl.2006.06.065

文献信息

• [EN] INHIBITORS OF HEPATITIS C VIRUS RNA-DEPENDENT RNA POLYMERASE, AND COMPOSITIONS AND TREATMENTS USING THE SAME<br/>[FR] INHIBITEURS DE L'ARN POLYMERASE ARN-DEPENDANTE DU VIRUS DE L'HEPATITE C ET COMPOSITIONS ET TRAITEMENTS UTILISANT CETTE POLYMERASE
  申请人：PFIZER

  公开号：WO2003095441A1

  公开（公告）日：2003-11-20

  Compounds of formula (I) are hepatitis C virus (HCV) RNA-dependent RNA polymerase (RdRp) inhibitors, and are useful in therapeutic and prophylactic treatment of persons infected with hepatitis C virus.

  化合物的化学式（I）是丙型肝炎病毒（HCV）RNA依赖性RNA聚合酶（RdRp）抑制剂，对感染丙型肝炎病毒的人进行治疗和预防性治疗具有用处。
• Inhibitors of hepatitis C virus RNA-dependent RNA polymerase, and compositions and treatments using the same
  申请人：Borchardt Allen

  公开号：US20050176701A1

  公开（公告）日：2005-08-11

  The invention relates to compounds of the formula 1 and to pharmaceutically acceptable salts, solvates, prodrugs and metabolites thereof, wherein W, Z, R 1 and R 2 , are as defined herein. The invention also relates to methods of treating Hepatitis C virus in mammals by administering the compounds of formula 1, and to pharmaceutical compositions for treating such disorders, which contain the compounds of formula 1. The invention also relates to methods of preparing the compounds of formula 1.

  这项发明涉及公式1的化合物，以及其药学上可接受的盐、溶剂化合物、前药和代谢物，其中W、Z、R1和R2如本文所定义。该发明还涉及通过给哺乳动物施用公式1的化合物来治疗丙型肝炎病毒的方法，以及用于治疗这类疾病的含有公式1化合物的药物组合物。该发明还涉及制备公式1化合物的方法。
• INHIBITORS OF HEPATITIS C VIRUS RNA-DEPENDENT RNA POLYMERASE, AND COMPOSITIONS AND TREATMENTS USING THE SAME
  申请人：Borchardt Allen

  公开号：US20060189681A1

  公开（公告）日：2006-08-24

  The invention relates to compounds of the formula 1 and to pharmaceutically acceptable salts, solvates, prodrugs and metabolites thereof, wherein W, Z, R 1 and R 2 , are as defined herein. The invention also relates to methods of treating Hepatitis C virus in mammals by administering the compounds of formula 1, and to pharmaceutical compositions for treating such disorders, which contain the compounds of formula 1. The invention also relates to methods of preparing the compounds of formula 1.

  本发明涉及式1的化合物以及其药学上可接受的盐、溶剂合物、前药和代谢物，其中W、Z、R1和R2如本文所定义。本发明还涉及通过给哺乳动物投予式1的化合物来治疗丙型肝炎病毒的方法，以及包含式1的化合物的用于治疗此类疾病的制药组合物。本发明还涉及制备式1的化合物的方法。
• [EN] INHIBITORS OF HEPATITIS C VIRUS RNA-DEPENDENT RNA POLYMERASE, AND COMPOSITIONS AND TREATMENTS USING THE SAME<br/>[FR] INHIBITEURS DE L'ARN POLYMERASE ARN-DEPENDANTE DU VIRUS DE L'HEPATITE C, ET COMPOSITIONS ET TRAITEMENTS FAISANT APPEL A CET INHIBITEUR
  申请人：PFIZER

  公开号：WO2004074270A3

  公开（公告）日：2004-12-23
• US7115658B2
  申请人：——

  公开号：US7115658B2

  公开（公告）日：2006-10-03