3-(p-ethylphenyl)-1-phenyl-1-propanone | 156186-40-2

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 英文名称: 3-(p-ethylphenyl)-1-phenyl-1-propanone
• 英文别名: 3-(4-ethylphenyl)-1-phenylpropan-1-one
• CAS: 156186-40-2
• 化学式: C₁₇H₁₈O
• 分子量: 238.329
• InChiKey: CQZYDCNWJIAZIA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  3-(p-ethylphenyl)-1-phenyl-1-propanone 在 盐酸羟胺 、 sodium acetate 作用下， 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  通过肟的脂肪族 δ-C(sp3)-H 键氧化，TEMPO 介导的异恶唑啉、5-羟基-2-异恶唑啉和异恶唑的选择性合成

  摘要：

  来自一种原料的三个杂环：使用 TEMPO 作为自由基引发剂开发了一种从肟合成异恶唑啉、异恶唑和 5-羟基-2-异恶唑啉的不同方法。氧化剂控制产物形成的选择性。

  DOI：

  10.1002/asia.202100572
• 作为产物：
  描述：

  4-乙基苯甲醛 在 palladium on activated charcoal sodium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 0.5h， 生成 3-(p-ethylphenyl)-1-phenyl-1-propanone
  参考文献：
  名称：

  Yayli, Nurettin, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1994, vol. 33, # 6, p. 556 - 561

  摘要：

  DOI：

文献信息

• ALLOSTERIC PROTEIN KINASE MODULATORS
  申请人：Engel Matthias

  公开号：US20120046307A1

  公开（公告）日：2012-02-23

  The invention provides specific small molecule compounds that allosterically regulate the activity or modulate protein-protein interactions of AGC protein kinases and the Aurora family of protein kinases, methods for their production, pharmaceutical compositions comprising same, and their use for preparing medicaments for the treatment and prevention of diseases related to abnormal activities of AGC protein kinases or of protein kinases of the Aurora family.

  本发明提供了特定的小分子化合物，它们通过变构调节AGC蛋白激酶的活性或调节Aurora家族蛋白激酶的蛋白质-蛋白质相互作用，其生产方法，包含该化合物的药物组合物，以及它们用于制备治疗和预防与AGC蛋白激酶或Aurora家族蛋白激酶异常活动相关疾病的药物的应用。
• Nickel-Catalyzed Alkylation of Ketone Enolates: Synthesis of Monoselective Linear Ketones
  作者：Jagadish Das、Mari Vellakkaran、Debasis Banerjee

  DOI：10.1021/acs.joc.8b02609

  日期：2019.1.18

  Herein we have developed a Ni-catalyzed protocol for the synthesis of linear ketones. Aryl, alkyl, and heteroaryl ketones as well as alcohols yielded the monoselective ketones in up to 90% yield. The catalytic protocol was successfully applied in to a gram-scale synthesis. For a practical utility, applications of a steroid derivative, oleyl alcohol, and naproxen alcohol were employed. Preliminary catalytic

  本文中，我们已经开发了镍催化的线性酮合成方案。芳基，烷基和杂芳基酮以及醇类以高达90％的产率生成单选择性酮。催化方案已成功应用于克级合成。为了实用，使用了类固醇衍生物，油醇和萘普生醇的应用。进行了初步催化研究，包括分离镍中间体和确定的Ni–H物种，以及一系列氘标记实验。
• Allosteric protein kinase modulators
  申请人：Engel Matthias

  公开号：US08912186B2

  公开（公告）日：2014-12-16

  The invention provides specific small molecule compounds that allosterically regulate the activity or modulate protein-protein interactions of AGC protein kinases and the Aurora family of protein kinases, methods for their production, pharmaceutical compositions comprising same, and their use for preparing medicaments for the treatment and prevention of diseases related to abnormal activities of AGC protein kinases or of protein kinases of the Aurora family.

  本发明提供了一种特定的小分子化合物，可以变构地调节AGC蛋白激酶和Aurora家族蛋白激酶的活性或调节它们之间的蛋白质相互作用，以及制备它们的方法、包含它们的制药组合物，以及它们用于制备治疗与AGC蛋白激酶或Aurora家族蛋白激酶异常活性相关的疾病的药物。
• 3,5-Diphenylpent-2-enoic Acids as Allosteric Activators of the Protein Kinase PDK1: Structure−Activity Relationships and Thermodynamic Characterization of Binding as Paradigms for PIF-Binding Pocket-Targeting Compounds†PDB code of <b>2Z</b> with PDK1: 3HRF.
  作者：Adriana Stroba、Francis Schaeffer、Valerie Hindie、Laura Lopez-Garcia、Iris Adrian、Wolfgang Fröhner、Rolf W. Hartmann、Ricardo M. Biondi、Matthias Engel

  DOI：10.1021/jm9001499

  日期：2009.8.13

  The modulation of protein kinase activities by low molecular weight compounds is a major goal of current pharmaceutical developments. In this line, important efforts are directed to the development of drugs targeting the conserved ATP binding site. However, there is very little experience on targeting allosteric, regulatory sites, different from the ATP binding site, in protein kinases. Here we describe the synthesis, cell-free activation potency, and calorimetric binding analysis of 3,5-diphenylpent-2-enoic acids and derivatives as allosteric modulators of the phosphoinositide-dependent kinase-1 (PDK 1) catalytic activity. Our SAR results combined with thermodynamic binding analyses revealed both favorable binding enthalpy and entropy and confirmed the PIF-binding pocket of PDK I as a druggable site. In conclusion, we defined the minimal structural requirements for compounds to bind to the PIF-binding pocket and to act as allosteric modulators and identified two new lead structures (12Z and 13Z) with predominating binding enthalpy.
• US8912186B2
  申请人：——

  公开号：US8912186B2

  公开（公告）日：2014-12-16