(5-Bromofuran-2-yl)-[2-[2-(3-fluorophenyl)tetrazol-5-yl]piperidin-1-yl]methanone | 1238287-60-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: (5-Bromofuran-2-yl)-[2-[2-(3-fluorophenyl)tetrazol-5-yl]piperidin-1-yl]methanone
• CAS: 1238287-60-9
• 化学式: C₁₇H₁₅BrFN₅O₂
• 分子量: 420.241
• InChiKey: MHQDXRYZTJDYMG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  26
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  77
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  5-溴-2-糠酸 、 2-[2-(3-Fluorophenyl)tetrazol-5-yl]piperidine 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 (5-Bromofuran-2-yl)-[2-[2-(3-fluorophenyl)tetrazol-5-yl]piperidin-1-yl]methanone
  参考文献：
  名称：

  Hit-to-lead optimization of disubstituted oxadiazoles and tetrazoles as mGluR5 NAMs

  摘要：

  Here we report the discovery and early SAR of a series of mGluR5 negative allosteric modulators ( NAMs). Starting from a moderately active HTS hit we synthesized 3,5-disubstituted-oxadiazoles and tetrazoles as mGluR5 NAMs. Based on the analysis of ligand efficiency and lipophilic efficiency metrics we identified a promising lead candidate as a starting point for further optimization. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.075

文献信息

• Hit-to-lead optimization of disubstituted oxadiazoles and tetrazoles as mGluR5 NAMs
  作者：Gábor Wágner、Csaba Wéber、Olga Nyéki、Katalin Nógrádi、Attila Bielik、László Molnár、Amrita Bobok、Attila Horváth、Béla Kiss、Sándor Kolok、József Nagy、Dalma Kurkó、Krisztina Gál、István Greiner、Zsolt Szombathelyi、György M. Keserű、György Domány

  DOI：10.1016/j.bmcl.2010.04.075

  日期：2010.6

  Here we report the discovery and early SAR of a series of mGluR5 negative allosteric modulators ( NAMs). Starting from a moderately active HTS hit we synthesized 3,5-disubstituted-oxadiazoles and tetrazoles as mGluR5 NAMs. Based on the analysis of ligand efficiency and lipophilic efficiency metrics we identified a promising lead candidate as a starting point for further optimization. (C) 2010 Elsevier Ltd. All rights reserved.