2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-N,N-bis[(1R)-1-phenylethyl]acetamide | 1374773-37-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-N,N-bis[(1R)-1-phenylethyl]acetamide
• CAS: 1374773-37-1
• 化学式: C₃₁H₃₂N₆O₂
• 分子量: 520.634
• InChiKey: OPQUDVDBAJCIEQ-DNQXCXABSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  39
• 可旋转键数：
  9
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  78.1
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3-甲氧基-4-氟苯甲醛 在 potassium carbonate 、 copper(II) sulfate 、 sodium ascorbate 作用下， 以 甲醇 、 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-N,N-bis[(1R)-1-phenylethyl]acetamide
  参考文献：
  名称：

  Triazoloamides as potent γ-secretase modulators with reduced hERG liability

  摘要：

  Synthesis and SAR studies of novel aryl triazoles as gamma secretase modulators (GSMs) are presented in this communication. Starting from our aryl triazole leads, optimization studies were continued and the series progressed towards novel amides and lactams. Triazole 57 was identified as the most potent analog in this series, displaying single-digit nanomolar A beta 42 IC50 in cell-based assays and reduced affinity for the hERG channel. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.03.054

文献信息

• Triazoloamides as potent γ-secretase modulators with reduced hERG liability
  作者：Christian Fischer、Susan L. Zultanski、Hua Zhou、Joey L. Methot、Sanjiv Shah、Hugh Nuthall、Bethany L. Hughes、Nadja Smotrov、Armetta Hill、Alexander A. Szewczak、Christopher M. Moxham、Nathan Bays、Richard E. Middleton、Benito Munoz、Mark S. Shearman

  DOI：10.1016/j.bmcl.2012.03.054

  日期：2012.5

  Synthesis and SAR studies of novel aryl triazoles as gamma secretase modulators (GSMs) are presented in this communication. Starting from our aryl triazole leads, optimization studies were continued and the series progressed towards novel amides and lactams. Triazole 57 was identified as the most potent analog in this series, displaying single-digit nanomolar A beta 42 IC50 in cell-based assays and reduced affinity for the hERG channel. (C) 2012 Elsevier Ltd. All rights reserved.