2-[(2-Oxo-2-piperidin-1-ylethyl)thio]-6-(trifluoromethyl)pyrimidin-4(1H)-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 2-[(2-Oxo-2-piperidin-1-ylethyl)thio]-6-(trifluoromethyl)pyrimidin-4(1H)-one
• 英文别名: 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
• 化学式: C₁₂H₁₄F₃N₃O₂S
• 分子量: 321.32
• InChiKey: UDBHGUOSOKOIAX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  87.1
• 氢给体数：
  1
• 氢受体数：
  6

文献信息

• Advanced drug development and manufacturing
  申请人：Los Alamos National Security, LLC

  公开号：EP2511844A2

  公开（公告）日：2012-10-17

  There is described an apparatus for measuring protein characteristics comprising an X-ray fluorescence (XRF) spectrometer comprising a source of polychromatic X-rays, an X-ray detector, a protein, a molecule that has been exposed to and at least weakly binds to the protein, a plurality of X-ray fluorescence signal data obtained by irradiating chemical elements in the protein and molecule with the polychromatic X-rays and a security system for maintaining records for the data from the plurality of X-ray fluorescence signal measurements. There is also described an x-ray microscope for measuring a sample.

  描述了一种测量蛋白质特性的仪器，该仪器包括一个 X 射线荧光 (XRF) 光谱仪，其中包括一个多色 X 射线源、一个 X 射线探测器、一个蛋白质、一个已暴露于该蛋白质并至少与该蛋白质弱结合的分子、通过用多色 X 射线照射蛋白质和分子中的化学元素而获得的多个 X 射线荧光信号数据，以及一个用于维护多个 X 射线荧光信号测量数据记录的安全系统。此外，还介绍了一种用于测量样品的 X 射线显微镜。
• X-RAY FLUORESCENCE ANALYSIS METHOD
  申请人：Los Alamos National Security, LLC

  公开号：EP2084519B1

  公开（公告）日：2012-08-01
• X-ray microscope
  申请人：XRpro Sciences, Inc.

  公开号：EP2511844B1

  公开（公告）日：2015-08-12
• Advanced Drug Development and Manufacturing
  申请人：XRpro Sciences, Inc.

  公开号：US20150309021A1

  公开（公告）日：2015-10-29

  X-ray fluorescence (XRF) spectrometry has been used for detecting binding events and measuring binding selectivities between chemicals and receptors. XRF may also be used for estimating the therapeutic index of a chemical. For estimating the binding selectivities of a chemical versus chemical analogs, for measuring post translational modification of proteins, and for drug manufacturing.
• DISCOVERY OF FDA-APPROVED DRUGS AS INHIBITORS OF FATTY ACID BINDING PROTEIN 4 USING MOLECULAR DOCKING SCREENING
  申请人：The Chinese University of Hong Kong

  公开号：US20160113937A1

  公开（公告）日：2016-04-28

  Using molecular docking screening, a few therapeutical compounds including trovafloxacin and levofloxacin have been first identified as potential inhibitors of fatty acid binding protein 4 (FABP4). The present invention provides a novel use of levofloxacin as an inhibitor of FABP4 and a drug for the treatment of metabolic diseases or a cardiovascular diseases. The present invention further provides a method of using levofloxacin to inhibit FABP4, or to inhibit adipolysis in adipocytes.