(Z)-4-[1-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-3-piperidyl]-2-hydroxy-4-oxo-but-2-enoic acid

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: (Z)-4-[1-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-3-piperidyl]-2-hydroxy-4-oxo-but-2-enoic acid
• 英文别名: (Z)-4-[1-benzylsulfonyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
• 化学式: C₂₃H₂₄ClNO₆S
• 分子量: 478.0
• InChiKey: FCMIBEDVUPBTKX-MOSHPQCFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  32
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  120
• 氢给体数：
  2
• 氢受体数：
  7

文献信息

• INFLUENZA A 2009 PANDEMIC H1N1 POLYPEPTIDE FRAGMENTS COMPRISING ENDONUCLEASE ACTIVITY AND THEIR USE
  申请人：Cusack Stephen

  公开号：US20130023565A1

  公开（公告）日：2013-01-24

  The present invention relates to polypeptide fragments comprising an amino-terminal fragment of the PA subunit of a viral RNA-dependent RNA polymerase possessing endonuclease activity, wherein said PA subunit is from Influenza A 2009 pan-demic H1N1 virus or is a variant thereof. This invention also relates to (i) crystals of the polypeptide fragments which are suitable for structure determination of said polypeptide fragments using X-ray crystallography and (ii) computational methods using the structural coordinates of said polypeptide to screen for and design compounds that modulate, preferably inhibit the endonucleolytically active site within the polypeptide fragment. In addition, this invention relates to methods identifying compounds that bind to the PA polypeptide fragments possessing endonuclease activity and preferably inhibit said endonucleolytic activity, preferably in a high throughput setting. This invention also relates to compounds which are able to modulate, preferably to inhibit, the endonuclease activity of the PA subunit polypeptide fragment or variant thereof of the present invention and pharmaceutical compositions comprising said compounds for the treatment of disease conditions caused by viral infections with viruses of the Orthomyxoviridae family, Bunyaviridae family and/or Arenviridae family, preferably caused by viral infections with Influenza A 2009 pandemic H1N1 virus. Preferably, said compounds are identifiable by the methods disclosed herein or said pharmaceutical compositions are producible by the methods disclosed herein.
• US9181307B2
  申请人：——

  公开号：US9181307B2

  公开（公告）日：2015-11-10
• US9783794B2
  申请人：——

  公开号：US9783794B2

  公开（公告）日：2017-10-10
• [EN] INFLUENZA A 2009 PANDEMIC H1N1 POLYPEPTIDE FRAGMENTS COMPRISING ENDONUCLEASE ACTIVITY AND THEIR USE<br/>[FR] FRAGMENTS POLYPEPTIDIQUES DU VIRUS H1N1 PANDÉMIQUE DE LA GRIPPE A DE 2009 QUI PRÉSENTENT UNE ACTIVITÉ ENDONUCLÉASIQUE ET LEUR UTILISATION
  申请人：EUROPEAN MOLECULAR BIOLOGY LAB EMBL

  公开号：WO2011113579A2

  公开（公告）日：2011-09-22

  The present invention relates to polypeptide fragments comprising an amino-terminal fragment of the PA subunit of a viral RNA-dependent RNA polymerase possessing endonuclease activity, wherein said PA subunit is from Influenza A 2009 pandemic HlNl virus or is a variant thereof. This invention also relates to (i) crystals of the polypeptide fragments which are suitable for structure determination of said polypeptide fragments using X-ray crystallography and (ii) computational methods using the structural coordinates of said polypeptide to screen for and design compounds that modulate, preferably inhibit the endonucleolytically active site within the polypeptide fragment. In addition, this invention relates to methods identifying compounds that bind to the PA polypeptide fragments possessing endonuclease activity and preferably inhibit said endonucleolytic activity, preferably in a high throughput setting. This invention also relates to compounds which are able to modulate, preferably to inhibit, the endonuclease activity of the PA subunit polypeptide fragment or variant thereof of the present invention and pharmaceutical compositions comprising said compounds for the treatment of disease conditions caused by viral infections with viruses of the Orthomyxoviridae family, Bunyaviridae family and/or Arenviridae family, preferably caused by viral infections with Influenza A 2009 pandemic HlNl virus. Preferably, said compounds are identifiable by the methods disclosed herein or said pharmaceutical compositions are producible by the methods disclosed herein.