mGluR5 modulator 1 | 1261171-52-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: mGluR5 modulator 1
• 英文别名: 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-(pyridin-4-ylmethoxy)ethanone
• CAS: 1261171-52-1
• 化学式: C₁₈H₁₉ClFN₃O₂
• 分子量: 363.819
• InChiKey: OARMBUFDWXNMIR-UHFFFAOYSA-N

物化性质

• 沸点：
  544.1±50.0 °C(Predicted)
• 密度：
  1.313±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  45.7
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  4-吡啶甲醇 、 2-Chloro-1-[4-(4-chloro-2-fluoro-phenyl)-piperazin-1-yl]-ethanone 在 sodium hydride 作用下， 以 四氢呋喃 、 mineral oil 为溶剂， 生成 mGluR5 modulator 1
  参考文献：
  名称：

  4-Aryl piperazine and piperidine amides as novel mGluR5 positive allosteric modulators

  摘要：

  Positive allosteric modulation of metabotropic glutamate receptor 5 (mGluR5) is regarded as a potential novel treatment for schizophrenic patients. Herein we report the synthesis and SAR of 4-aryl piperazine and piperidine amides as potent mGluR5 positive allosteric modulators (PAMs). Several analogs have excellent activity and desired drug-like properties. Compound 2b was further characterized as a PAM using several in vitro experiments, and produced robust activity in several preclinical animal models. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.036

文献信息

• 4-Aryl piperazine and piperidine amides as novel mGluR5 positive allosteric modulators
  作者：Hui Xiong、Todd A. Brugel、Michael Balestra、Dean G. Brown、Kelly A. Brush、Caprice Hightower、Lindsay Hinkley、Valerie Hoesch、James Kang、Gerard M. Koether、John P. McCauley、Francis M. McLaren、Laura M. Panko、Thomas R. Simpson、Reed W. Smith、James M. Woods、Becky Brockel、Vijay Chhajlani、Reto A. Gadient、Nathan Spear、Linda A. Sygowski、Minli Zhang、Jalaj Arora、Nathalie Breysse、Julie M. Wilson、Methvin Isaac、Abdelmalik Slassi、Megan M. King

  DOI：10.1016/j.bmcl.2010.10.036

  日期：2010.12

  Positive allosteric modulation of metabotropic glutamate receptor 5 (mGluR5) is regarded as a potential novel treatment for schizophrenic patients. Herein we report the synthesis and SAR of 4-aryl piperazine and piperidine amides as potent mGluR5 positive allosteric modulators (PAMs). Several analogs have excellent activity and desired drug-like properties. Compound 2b was further characterized as a PAM using several in vitro experiments, and produced robust activity in several preclinical animal models. (C) 2010 Elsevier Ltd. All rights reserved.