2-(diphenylmethylamino)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one | 928614-93-1

• 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: 2-(diphenylmethylamino)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• 英文别名: 2-(benzhydrylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
• CAS: 928614-93-1
• 化学式: C₂₄H₂₄N₂O
• 分子量: 356.467
• InChiKey: KHQZZUIMFGYJMJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  32.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2-溴-1-(3,4-二氢喹啉-1(2H)-基)乙酮 、 二苯甲胺 在 三乙胺 作用下， 以 乙腈 为溶剂， 反应 3.0h， 以25%的产率得到2-(diphenylmethylamino)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
  参考文献：
  名称：

  Computationally Guided Identification of Allosteric Agonists of the Metabotropic Glutamate 7 Receptor

  摘要：

  The metabotropic glutamate 7 (mGlu(7)) receptor belongs to the group III of mGlu receptors. Since the mGlu(7) receptor can control excitatory neuro-transmission in the hippocampus and cortex, modulation of the receptor may have therapeutic benefit in several CNS diseases. However, mGlu(7) remains relatively unexplored among the eight known mGlu receptors partly because of the limited availability of tool compounds to interrogate its potential therapeutic utility. Here we report the discovery of a new class of mGlu(7) allosteric agonists. Hits originating from virtual screening were followed up with further analogue searching and screening, leading to a novel series of mGlu(7) allosteric agonists. Guided by docking into a structural model of the mGlu(7) receptor the initial hit 5 was successfully optimized to analogues with comparable potencies and more attractive drug-like attributes than AMN082.

  DOI：

  10.1021/acschemneuro.8b00331

文献信息

• Computationally Guided Identification of Allosteric Agonists of the Metabotropic Glutamate 7 Receptor
  作者：Jose María Cid、Hilde Lavreysen、Gary Tresadern、Laura Pérez-Benito、Fulgencio Tovar、Alberto Fontana、Andrés A. Trabanco

  DOI：10.1021/acschemneuro.8b00331

  日期：2019.3.20

  The metabotropic glutamate 7 (mGlu(7)) receptor belongs to the group III of mGlu receptors. Since the mGlu(7) receptor can control excitatory neuro-transmission in the hippocampus and cortex, modulation of the receptor may have therapeutic benefit in several CNS diseases. However, mGlu(7) remains relatively unexplored among the eight known mGlu receptors partly because of the limited availability of tool compounds to interrogate its potential therapeutic utility. Here we report the discovery of a new class of mGlu(7) allosteric agonists. Hits originating from virtual screening were followed up with further analogue searching and screening, leading to a novel series of mGlu(7) allosteric agonists. Guided by docking into a structural model of the mGlu(7) receptor the initial hit 5 was successfully optimized to analogues with comparable potencies and more attractive drug-like attributes than AMN082.