N-{4-[1-(2-fluorobenzyl)-3-butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl]-phenyl}-acetamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: N-{4-[1-(2-fluorobenzyl)-3-butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl]-phenyl}-acetamide
• 英文别名: N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]acetamide
• 化学式: C₂₅H₂₆FN₅O₃
• 分子量: 463.512
• InChiKey: JHSHXKJSPVHPCJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  34
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  98.4
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  阿克他利 在 咪唑 、 sodium hydroxide 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 甲醇 为溶剂， 生成 N-{4-[1-(2-fluorobenzyl)-3-butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl]-phenyl}-acetamide
  参考文献：
  名称：

  Modified 3-Alkyl-1,8-dibenzylxanthines as GTP-Competitive inhibitors of phosphoenolpyruvate carboxykinase

  摘要：

  The first non-substrate like inhibitors of human cytosolic phosphoenolpyruvate carboxykinase (PEPCK) competitive with GTP are reported. An effort to discover orally active compounds that improve glucose homeostasis in Type 2 diabetics by reversibly inhibiting PEPCK led to the discovery of 1-allyl-3-butyl-8-methylxanthine (5). We now report modifications at N-1 and C-8 that improved the in vitro activity of the initial xanthine HTS hit by 100-fold and a developing SAR for this class of inhibitor. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00722-4

文献信息

• Amide substituted xanthine derivatives
  申请人：——

  公开号：US20040014766A1

  公开（公告）日：2004-01-22

  The present invention is a 1,3,8 substituted xanthine derivative of formula I 1 or a pharmaceutically acceptable salt thereof, wherein R 1 , R 2 and R 3 are as defined in the specification. Compounds of formula I and pharmaceutically acceptable salts or prodrugs thereof show activity as modulators of gluconeogenesis.

  本发明是一种具有如下结构的1,3,8取代黄嘌呤衍生物（I1）或其药学上可接受的盐，其中R1、R2和R3如规范中定义。公式I的化合物及其药学上可接受的盐或前药显示出作为糖异生调节剂的活性。
• [EN] AMIDE SUBSTITUTED XANTHINE DERIVATIVES WITH GLUCONEOGENESIS MODULATING ACTIVITY<br/>[FR] DERIVES DE XANTHINE A SUBSTITUTION AMIDE A ACTIVITE DE MODULATION DE LA GLUCONEOGENESE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2003106459A1

  公开（公告）日：2003-12-24

  The present invention is a 1,3,8 substituted xanthine derivative of formula (I) or a pharmaceutically acceptable salt thereof, wherein R1, R2 and R3 are as defined in the specification. Compounds of formula (I) and pharmaceutically acceptable salts or prodrugs thereof show activity as modulators of gluconeogenesis.

  本发明是一种式（I）的1,3,8取代黄嘌呤衍生物或其药用盐，其中R1、R2和R3如规范中所定义。式（I）化合物及其药用盐或前药显示为糖异生调节剂的活性。
• 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。
• Hayallah, Alaa M.; Famulok, Michael, Heterocycles, 2007, vol. 74, # C, p. 369 - 382
  作者：Hayallah, Alaa M.、Famulok, Michael

  DOI：——

  日期：——
• AMIDE SUBSTITUTED XANTHINE DERIVATIVES WITH GLUCONEOGENESIS MODULATING ACTIVITY
  申请人：F. Hoffmann-La Roche AG

  公开号：EP1515972A1

  公开（公告）日：2005-03-23