(5-乙酰基-2-甲氧基苯基)乙酸 | 116296-30-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: (5-乙酰基-2-甲氧基苯基)乙酸
• 英文名称: (5-acetyl-2-methoxyphenyl)acetic Acid
• 英文别名: 2-(5-acetyl-2-methoxyphenyl)acetic acid；(5-acetyl-2-methoxy-phenyl)-acetic acid；(5-Acetyl-2-methoxy-phenyl)-essigsaeure
• CAS: 116296-30-1
• 化学式: C₁₁H₁₂O₄
• mdl: MFCD06373492
• 分子量: 208.214
• InChiKey: ZIQLGQMVEOXQSY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.272
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (5-乙酰基-2-甲氧基苯基)乙酸 在 氢溴酸 、 溶剂黄146 作用下， 生成 (5-acetyl-2-hydroxyphenyl)acetic acid
  参考文献：
  名称：

  Trave, Gazzetta Chimica Italiana, 1951, vol. 81, p. 773,779

  摘要：

  DOI：
• 作为产物：
  描述：

  3’-氯甲基-4’-羟基苯乙酮 在 乙醚 、 乙醇 作用下， 生成 (5-乙酰基-2-甲氧基苯基)乙酸
  参考文献：
  名称：

  Trave, Gazzetta Chimica Italiana, 1951, vol. 81, p. 773,779

  摘要：

  DOI：

文献信息

• Gamma-ketoacid dipeptide derivatives as inhibitors of caspase-3
  申请人：——

  公开号：US20030045478A1

  公开（公告）日：2003-03-06

  This invention encompasses the novel compounds of Formula I, which are useful in the treatment of caspase-3 mediated diseases. 1 The invention also encompasses certain pharmaceutical compositions comprising compounds of Formula I as well as methods for treatment of caspase-3 mediated diseases.

  该发明涵盖了公式I的新化合物，这些化合物在治疗caspase-3介导的疾病中很有用。该发明还涵盖了包含公式I化合物的某些药物组合物，以及治疗caspase-3介导的疾病的方法。
• Gamma-ketoacid dipeptides as inhibitors of caspase-3
  申请人：——

  公开号：US20020165230A1

  公开（公告）日：2002-11-07

  This invention encompasses the novel compounds of Formula I, which are useful in the treatment of caspase-3 mediated diseases. 1 The invention also encompasses certain pharmaceutical compositions comprising compounds of Formula I as well as methods for treatment of caspase-3 mediated diseases.

  这项发明涵盖了式I的新化合物，这些化合物在治疗caspase-3介导的疾病中很有用。该发明还涵盖了包括式I化合物的某些药物组合物，以及治疗caspase-3介导疾病的方法。
• [EN] PROTEASE INHIBITORS FOR THE TREATMENT OF CORONAVIRUS INFECTIONS<br/>[FR] INHIBITEURS DE LA PROTÉASE POUR LE TRAITEMENT D'INFECTIONS À CORONAVIRUS
  申请人：SCRIPPS RESEARCH INST

  公开号：WO2022261473A1

  公开（公告）日：2022-12-15

  The application relates to compounds of Formula (I) and (III), their pharmaceutically acceptable salts, and their pharmaceutical compositions. The compounds are potent inhibitors of the main protease (Mpro) of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2), and they are useful in treating or preventing COVID-19 in a subject.

  该申请涉及(I)和(III)式化合物及其药学上可接受的盐和制药组合物。这些化合物是严重急性呼吸综合症冠状病毒2号(SARS-CoV-2)的主要蛋白酶(Mpro)的有效抑制剂，并可用于治疗或预防受COVID-19感染的个体。
• Lipophilic versus hydrogen-bonding effect in P3 on potency and selectivity of valine aspartyl ketones as caspase 3 inhibitors
  作者：Christophe Mellon、Reneé Aspiotis、Cameron W. Black、Christopher I. Bayly、Erich L. Grimm、André Giroux、Yongxin Han、Elise Isabel、Daniel J. McKay、Donald W. Nicholson、Dita M. Rasper、Sophie Roy、John Tam、Nancy A. Thornberry、John P. Vaillancourt、Steven Xanthoudakis、Robert Zamboni

  DOI：10.1016/j.bmcl.2005.05.116

  日期：2005.9

  Caspase 3 is a cysteinyl protease that mediates apoptotic cell death. Its inhibition may have an important impact in the treatment of several degenerative diseases. The P, aspartic acid residue is a required element of recognition for this enzyme that was maintained constant along with the adjacent natural valine as the P-2 group. The thiobenzylmethylketone warhead on the aspartate was conveniently handled through solid-phase synthesis allowing modification in the P-3 region that eventually led to simpler derivatives with increased potency against caspase 3. The key to such an effect is the introduction of hydroxyl group alpha to the P3 carbonyl. (c) 2005 Elsevier Ltd. All rights reserved.
• Novel synthesis of benzofuran- and indol-2-yl-methanamine derivatives
  作者：Joachim Schlosser、Eugen Johannes、Melanie Zindler、Jan Lemmerhirt、Benjamin Sommer、Martin Schütt、Christian Peifer

  DOI：10.1016/j.tetlet.2014.11.015

  日期：2015.1

  We report on a novel synthesis towards benzofuran-2-yl-methanamine and indol-2-yl-methanamine derivatives by using ortho-methoxy and ortho-nitro substituted phenylacetic acids as starting material, respectively. For each compound series, a key intermediate bearing the oxazole-4-carboxylic acid methylester moiety was produced. Refluxing the ortho-methoxy series in HBr/HAc produced the desired benzofuran-2-yl-methanamines. Accordingly, for the synthesis of indoles the nitro-group was first reduced and reaming these intermediates in HCl gave the corresponding indol-2-yl-methanamines. The method worked well with electron donating substituents. Limitations regarding electron withdrawing substituents are discussed. This straightforward synthetic procedure can be a useful approach to generate a variety of substituted benzofuran-2-yl-methanamine and indol-2-yl-methanamine compounds by starting from readily available phenylacetic acid derivatives. (C) 2014 Elsevier Ltd. All rights reserved.