4-(4-ethylphenyl)-2,4-dioxobutanoic acid ethyl ester | 741286-35-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-(4-ethylphenyl)-2,4-dioxobutanoic acid ethyl ester
• 英文别名: Ethyl 4-(4-ethylphenyl)-2,4-dioxobutanoate
• CAS: 741286-35-1
• 化学式: C₁₄H₁₆O₄
• mdl: MFCD11523439
• 分子量: 248.279
• InChiKey: SXHUDVZXCCWQGD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  18
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.357
• 拓扑面积：
  60.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-(4-ethylphenyl)-2,4-dioxobutanoic acid ethyl ester 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 生成 4-(4-ethylphenyl)-2,4-dioxobutanoic acid
  参考文献：
  名称：

  Discovery of α,γ-Diketo Acids as Potent Selective and Reversible Inhibitors of Hepatitis C Virus NS5b RNA-Dependent RNA Polymerase

  摘要：

  alpha,gamma-Diketo acids (DKA) were discovered from screening as selective and reversible inhibitors of hepatitis C virus NS5b RNA-dependent RNA polymerase. The diketo acid moiety proved essential for activity, while substitution on the gamma position was necessary for selectivity and potency. Optimization led to the identification of a DKA inhibitor of NS5b polymerase with IC50 = 45 nM, one of the most potent HCV NS5b polymerase inhibitors reported.

  DOI：

  10.1021/jm0342109
• 作为产物：
  描述：

  对乙基苯乙酮 、 草酸二乙酯 在 sodium ethanolate 作用下， 以 四氢呋喃 为溶剂， 生成 4-(4-ethylphenyl)-2,4-dioxobutanoic acid ethyl ester
  参考文献：
  名称：

  Discovery of α,γ-Diketo Acids as Potent Selective and Reversible Inhibitors of Hepatitis C Virus NS5b RNA-Dependent RNA Polymerase

  摘要：

  alpha,gamma-Diketo acids (DKA) were discovered from screening as selective and reversible inhibitors of hepatitis C virus NS5b RNA-dependent RNA polymerase. The diketo acid moiety proved essential for activity, while substitution on the gamma position was necessary for selectivity and potency. Optimization led to the identification of a DKA inhibitor of NS5b polymerase with IC50 = 45 nM, one of the most potent HCV NS5b polymerase inhibitors reported.

  DOI：

  10.1021/jm0342109

文献信息

• Pyrazole derivative
  申请人：Kanaya Naoaki

  公开号：US20060128685A1

  公开（公告）日：2006-06-15

  The present invention is directed to a strong platelet aggregation-inhibiting agent which does not inhibit COX-1 or COX-2. The present invention provides compounds represented by formula (I) or formula (II), salts of the compounds, and solvates of the compounds or the salts. Also provided are medicaments containing any of the compounds, salts, or solvates and preventive and/or therapeutic agents for ischemic diseases, containing any of the compounds, salts, or the solvates.

  本发明旨在提供一种强的血小板聚集抑制剂，其不抑制COX-1或COX-2。本发明提供了由式（I）或式（II）表示的化合物，化合物的盐以及化合物或盐的溶剂。还提供了包含任何一种化合物、盐或溶剂的药物以及预防和/或治疗缺血性疾病的制剂，其中包含任何一种化合物、盐或溶剂。
• PYRAZOLE DERIVATIVE
  申请人：Daiichi Sankyo Company, Limited

  公开号：EP1591443B1

  公开（公告）日：2010-08-25
• US7622471B2
  申请人：——

  公开号：US7622471B2

  公开（公告）日：2009-11-24
• Discovery of α,γ-Diketo Acids as Potent Selective and Reversible Inhibitors of Hepatitis C Virus NS5b RNA-Dependent RNA Polymerase
  作者：Vincenzo Summa、Alessia Petrocchi、Paola Pace、Victor G. Matassa、Raffaele De Francesco、Sergio Altamura、Licia Tomei、Uwe Koch、Philippe Neuner

  DOI：10.1021/jm0342109

  日期：2004.1.1

  alpha,gamma-Diketo acids (DKA) were discovered from screening as selective and reversible inhibitors of hepatitis C virus NS5b RNA-dependent RNA polymerase. The diketo acid moiety proved essential for activity, while substitution on the gamma position was necessary for selectivity and potency. Optimization led to the identification of a DKA inhibitor of NS5b polymerase with IC50 = 45 nM, one of the most potent HCV NS5b polymerase inhibitors reported.