3-(2,3,4-三氟苯基)-4-氧代-2-硫代-1,2,3,4-四氢喹唑啉 | 1040045-29-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 中文名称: 3-(2,3,4-三氟苯基)-4-氧代-2-硫代-1,2,3,4-四氢喹唑啉
• 英文名称: 3-(2,3,4-trifluorophenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydroquinazoline
• 英文别名: 2-sulfanylidene-3-(2,3,4-trifluorophenyl)-1H-quinazolin-4-one
• CAS: 1040045-29-1
• 化学式: C₁₄H₇F₃N₂OS
• 分子量: 308.284
• InChiKey: BVCKKEOLRDVNCQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  21
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  64.4
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  邻氨基苯甲酸甲酯 、 2,3,4-三氟苯酯异硫氰酸 以 甲苯 为溶剂， 反应 336.0h， 以67%的产率得到3-(2,3,4-三氟苯基)-4-氧代-2-硫代-1,2,3,4-四氢喹唑啉
  参考文献：
  名称：

  CODES, a novel procedure for ligand-based virtual screening: PDE7 inhibitors as an application example

  摘要：

  Phosphodiesterase (PDE) 7 is a high affinity cAMP-specific PDE whose functional role in T-cells has been the subject of some controversy. Recent findings on tissue distribution, however, support the hypothesis that PDE7 could be a good target for the treatment of airway diseases, T-cell related diseases or central nervous system (CNS) disorders. Therefore, the identification of selective inhibitors targeted against PDE7 enzyme has become an attractive area of research. We report here the first use of the descriptors generated by the CODES program for ligand-based virtual screening. This program codifies molecules from a topological point of view and the generated descriptors are related to the chemical nature of the atoms, the atomic bonds and the connectivity with the rest of the molecule. They are also able to distinguish among stereoisomers. By using this approach, 173 compounds were codified, and their similarity with the reference compound was analysed. Based on the analysis, new potential PDE7 inhibitors have been identified, synthesized and biologically evaluated confirming that CODES descriptors are valid for ligand-based virtual screening and provided new lead compounds for further optimization as potent and selective PDE7 inhibitors. (c) 2007 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2007.10.027

文献信息

• Use of PDE7 Inhibitors for the Treatment of Movement Disorders
  申请人：OMEROS CORPORATION

  公开号：US20140179717A1

  公开（公告）日：2014-06-26

  A method of treating a movement abnormality associated with the pathology of a neurological movement disorder, such as Parkinson's disease or Restless Leg(s) Syndrome by administering a therapeutically effective amount of a PDE7 inhibitory agent. An aspect of the invention provides for the administration of a PDE& inhibitory agent in conjunction with a dopamine agonist or precursor, such as levodopa. In another aspect of the invention, the PDE7 inhibitory agent may be selective for PDE7 relative to other molecular targets (i) known to be involved with the pathology of Parkinson's disease or (ii) at which other drug(s) that are therapeutically effective to treat Parkinson's disease act.

  一种治疗神经运动障碍病理学相关的运动异常的方法，例如帕金森病或不宁腿综合症，通过给予治疗有效量的PDE7抑制剂。该发明的一个方面是在给予多巴胺激动剂或前体（如左旋多巴）的同时给予PDE7抑制剂。在该发明的另一个方面，PDE7抑制剂可以相对于其他分子靶点（i）已知与帕金森病的病理学有关或（ii）其他治疗帕金森病有效的药物作用的靶点而选择性地作用于PDE7。
• USE OF PDE7 INHIBITORS FOR THE TREATMENT OF MOVEMENT DISORDERS
  申请人：Omeros Corporation

  公开号：US20160015715A1

  公开（公告）日：2016-01-21

  A method of treating a movement abnormality associated with the pathology of a neurological movement disorder, such as Parkinson's disease or Restless Leg(s) Syndrome by administering a therapeutically effective amount of a PDE7 inhibitory agent. An aspect of the invention provides for the administration of a PDE& inhibitory agent in conjunction with a dopamine agonist or precursor, such as levodopa. In another aspect of the invention, the PDE7 inhibitory agent may be selective for PDE7 relative to other molecular targets (i) known to be involved with the pathology of Parkinson's disease or (ii) at which other drug(s) that are therapeutically effective to treat Parkinson's disease act.

  本发明涉及一种治疗神经运动障碍病理学相关的运动异常的方法，例如帕金森病或不宁腿综合症，通过给予治疗有效量的PDE7抑制剂。本发明的一个方面提供了与多巴胺激动剂或前体（例如左旋多巴）一起给予PDE7抑制剂的治疗方法。在本发明的另一个方面，PDE7抑制剂可以选择性地作用于PDE7，而相对于其他分子靶点（i）已知与帕金森病的病理学有关或（ii）其他治疗帕金森病的药物作用的靶点。
• Treatment of Addiction and Impulse-Control Disorders Using PDE7 Inhibitors
  申请人：Omeros Corporation

  公开号：US20160158247A1

  公开（公告）日：2016-06-09

  This disclosure is directed to treatment of addictions and primary impulse-control disorders using phosphodiesterase 7 (PDE7) inhibitors, alone or in combination with other therapeutic agents.

  本公开涉及使用磷酸二酯酶7（PDE7）抑制剂单独或与其他治疗剂联合治疗成瘾和原发性冲动控制障碍。
• Treatment of addiction and impulse-control disorders using PDE7 inhibitors
  申请人：Omeros Corporation

  公开号：US11207275B2

  公开（公告）日：2021-12-28

  This disclosure is directed to treatment of addictions and primary impulse-control disorders using phosphodiesterase 7 (PDE7) inhibitors, alone or in combination with other therapeutic agents.

  本公开内容涉及使用磷酸二酯酶 7 (PDE7) 抑制剂单独或与其他治疗剂联合治疗成瘾症和原发性冲动控制障碍。
• TREATMENT OF ADDICTION AND IMPULSE-CONTROL DISORDERS USING PDE7 INHIBITORS
  申请人：Omeros Corporation

  公开号：EP2640395A2

  公开（公告）日：2013-09-25