4-(1-(4-aminophenyl)-1H-1,2,3-triazol-4-yl)benzoic acid

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-(1-(4-aminophenyl)-1H-1,2,3-triazol-4-yl)benzoic acid
• 英文别名: 4-[1-(4-Aminophenyl)triazol-4-yl]benzoic acid；4-[1-(4-aminophenyl)triazol-4-yl]benzoic acid
• 化学式: C₁₅H₁₂N₄O₂
• 分子量: 280.286
• InChiKey: KQRUBKJCQNZONU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  94
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  4-乙炔基苯甲酸 、 4-叠氮基苯胺 在 copper(ll) sulfate pentahydrate 、 sodium ascorbate 、 N,N-二异丙基乙胺 作用下， 以 水 、 叔丁醇 为溶剂， 反应 16.0h， 生成 4-(1-(4-aminophenyl)-1H-1,2,3-triazol-4-yl)benzoic acid
  参考文献：
  名称：

  Fragment-Based Discovery of a Qualified Hit Targeting the Latency-Associated Nuclear Antigen of the Oncogenic Kaposi’s Sarcoma-Associated Herpesvirus/Human Herpesvirus 8

  摘要：

  The latency-associated nuclear antigen (LANA) is required for latent replication and persistence of Kaposi's sarcoma-associated herpesvirus/human herpesvirus 8. It acts via replicating and tethering the virus episome to the host chromatin and exerts other functions. We conceived a new approach for the discovery of antiviral drugs to inhibit the interaction between LANA and the viral genome. We applied a biophysical screening cascade and identified the first LANA binders from small, structurally diverse compound libraries. Starting from a fragment-sized scaffold, we generated optimized hits via fragment growing using a dedicated fluorescence-polarization-based assay as the structure activity-relationship driver. We improved compound potency to the double-digit micromolar range. Importantly, we qualified the resulting hit through orthogonal methods employing EMSA, STD-NMR, and MST methodologies. This optimized hit provides an ideal starting point for subsequent hit-to-lead campaigns providing evident target-binding, suitable ligand efficiencies, and favorable physicochemical properties.

  DOI：

  10.1021/acs.jmedchem.8b01827

文献信息

• METHOD FOR PREPARING A COMPOSITE ELECTRODE
  申请人：CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE

  公开号：US20180182566A1

  公开（公告）日：2018-06-28

  The invention relates to a method for preparing a composite electrode comprising a composite material deposited on a current collector, notably on a pliable and flexible collector, to said composite electrode, to the uses thereof and to an electrochemical storage system comprising said composite electrode.
• Fragment-Based Discovery of a Qualified Hit Targeting the Latency-Associated Nuclear Antigen of the Oncogenic Kaposi’s Sarcoma-Associated Herpesvirus/Human Herpesvirus 8
  作者：Philine Kirsch、Valentin Jakob、Kevin Oberhausen、Saskia C. Stein、Ivano Cucarro、Thomas F. Schulz、Martin Empting

  DOI：10.1021/acs.jmedchem.8b01827

  日期：2019.4.25

  The latency-associated nuclear antigen (LANA) is required for latent replication and persistence of Kaposi's sarcoma-associated herpesvirus/human herpesvirus 8. It acts via replicating and tethering the virus episome to the host chromatin and exerts other functions. We conceived a new approach for the discovery of antiviral drugs to inhibit the interaction between LANA and the viral genome. We applied a biophysical screening cascade and identified the first LANA binders from small, structurally diverse compound libraries. Starting from a fragment-sized scaffold, we generated optimized hits via fragment growing using a dedicated fluorescence-polarization-based assay as the structure activity-relationship driver. We improved compound potency to the double-digit micromolar range. Importantly, we qualified the resulting hit through orthogonal methods employing EMSA, STD-NMR, and MST methodologies. This optimized hit provides an ideal starting point for subsequent hit-to-lead campaigns providing evident target-binding, suitable ligand efficiencies, and favorable physicochemical properties.