3-(3,4-dichlorophenyl)-1-phenylpropan-1-one | 79185-36-7

• 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-(3,4-dichlorophenyl)-1-phenylpropan-1-one
• 英文别名: 3-(3,4-Dichlorophenyl)propiophenone
• CAS: 79185-36-7
• 化学式: C₁₅H₁₂Cl₂O
• mdl: MFCD11552980
• 分子量: 279.166
• InChiKey: CMBSTZZWCGNIQK-UHFFFAOYSA-N

物化性质

• 沸点：
  409.3±35.0 °C(Predicted)
• 密度：
  1.257±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.133
• 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-(3,4-dichlorophenyl)-1-phenylpropan-1-one 、 ethyl 5-(3,4-dichlorophenyl)-3-phenylpent-2-enoate 以(E)-ethyl 5-(3,4-dichlorophenyl)-3-phenylpent-2-enoate were obtained as colourless oils的产率得到ethyl 5-(3,4-dichlorophenyl)-3-phenylpent-2-enoate
  参考文献：
  名称：

  Allosteric protein kinase modulators

  摘要：

  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。

  公开号：

  US08912186B2
• 作为产物：
  描述：

  3-(3,4-dichlorophenyl)-1-phenylprop-2-en-1-one 在 二氢吡啶 、 silica gel 作用下， 以 甲苯 为溶剂， 反应 17.0h， 以83%的产率得到3-(3,4-dichlorophenyl)-1-phenylpropan-1-one
  参考文献：
  名称：

  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 2Z with PDK1: 3HRF.

  摘要：

  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.

  DOI：

  10.1021/jm9001499

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。
• 5,6-dihydropyrone derivatives as protease inhibitors and antiviral agents
  申请人：Warner-Lambert Company

  公开号：US05789440A1

  公开（公告）日：1998-08-04

  The present invention relates to novel 5,6-dihydropyrone derivatives and related structures which potently inhibit the HIV aspartyl protease blocking HIV infectivity. The 5,6-dihydropyrone derivatives are useful in the development of therapies for the treatment of bacterial and viral infections and diseases, including AIDS. The present invention is also directed to methods of synthesis of multifunctionalized 5,6-dihydropyrones and of related structures.

  本发明涉及新型5,6-二氢吡喃衍生物及相关结构，这些衍生物具有强大的抑制HIV天冬氨酸蛋白酶，从而阻止HIV感染性的作用。5,6-二氢吡喃衍生物可用于开发治疗细菌和病毒感染和疾病，包括艾滋病的治疗方案。本发明还涉及多功能化5,6-二氢吡喃和相关结构的合成方法。
• Diaryl compounds and pharmaceutical formulations containing them
  申请人：THE WELLCOME FOUNDATION LIMITED

  公开号：EP0028305A1

  公开（公告）日：1981-05-13

  Known and novel compounds of formula (I) wherein Ar are the same or different and each is a substituted or unsubstituted phenyl group and Z is a bond, sulphur, -CHOH, or -C=O; and X is oxygen, sulphur, -CH2 or -NH- when Y is -CH2; or X is -CH2 when Y is oxygen; or X - Y together is -CH=CH, are active against viruses, especially rhinoviruses. Methods for producing the compounds are described, as are pharmaceutical formulations and methods for administering the compounds to cure or prevent rhinoviral infections.

  已知和新型的式(I)化合物 其中 Ar 相同或不同，且各为取代或未取代的苯基，以及 Z 是键、硫、-CHOH 或 -C=O；以及 当 Y 为-CH2 时，X 为氧、硫、- 或-NH-；或 当 Y 是氧时，X 是- ；或 X-Y合起来是-CH=CH，对病毒，特别是鼻病毒有活性。本文介绍了生产这些化合物的方法，以及使用这些化合物治疗或预防鼻病毒感染的药物制剂和方法。
• 5,6-DIHYDROPYRONE DERIVATIVES AS PROTEASE INHIBITORS AND ANTIVIRAL AGENTS
  申请人：PARKE DAVIS & COMPANY

  公开号：EP0729463B1

  公开（公告）日：2002-05-22
• US5789440A
  申请人：——

  公开号：US5789440A

  公开（公告）日：1998-08-04