6-(1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl)quinoxaline | 1355046-01-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 6-(1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl)quinoxaline
• CAS: 1355046-01-3
• 化学式: C₁₆H₁₀ClN₅
• 分子量: 307.742
• InChiKey: WLKQIQPTTOQVJZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.53
• 重原子数：
  22.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  56.49
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  6-喹喔啉甲腈 、 1-叠氮-4-氯苯 在 copper(II) sulfate 、 sodium ascorbate 作用下， 以 水 、 叔丁醇 为溶剂， 反应 24.0h， 生成 6-(1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl)quinoxaline
  参考文献：
  名称：

  Design and combinatorial synthesis of a novel kinase-focused library using click chemistry-based fragment assembly

  摘要：

  Fragment-based lead discovery is a new approach for lead generation that has emerged in the past decade. Because the initial fragments identified in the fragment screening typically show weak binding affinity, an intensive medicinal chemistry effort would be required to grow initial fragments into a potential lead compound. Here we demonstrate a kinase focused evolved fragment (KFEF) library, constructed by click chemistry-based fragment assembly, that is a valuable source of kinase inhibitors. This combinatorial assembly of two fragments, kinase-privileged alkyne fragments and diversified azide fragments, by two cycloaddition reactions shows a unique potential for the one-step synthesis of structurally diverse evolved fragments. The screening of this triazole-based KFEF library allowed the rapid identification of potent lead candidates for FLT3 and GSK3 beta kinase. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.10.076