| 1219922-09-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• CAS: 1219922-09-4
• 化学式: C₂₂H₂₃N₃O₄
• 分子量: 393.442
• InChiKey: WRIQZEUFXCQOSA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.35
• 重原子数：
  29.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  77.69
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  在 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Potent oxadiazole CGRP receptor antagonists for the potential treatment of migraine

  摘要：

  A pharmacophore model was built, based on known CGRP receptor antagonists, and this was used to aid the identification of novel leads. Analogues were designed, modelled and synthesised which incorporated alternative `LHS' fragments linked via either an amide or urea to a privileged `RHS' fragment commonly found in CGRP receptor antagonists. As a result a novel series of oxadiazole CGRP receptor antagonists has been identified and the subsequent optimisation to enhance both potency and bioavailability is presented. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.012
• 作为产物：
  描述：

  在 伯吉斯试剂 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Potent oxadiazole CGRP receptor antagonists for the potential treatment of migraine

  摘要：

  A pharmacophore model was built, based on known CGRP receptor antagonists, and this was used to aid the identification of novel leads. Analogues were designed, modelled and synthesised which incorporated alternative `LHS' fragments linked via either an amide or urea to a privileged `RHS' fragment commonly found in CGRP receptor antagonists. As a result a novel series of oxadiazole CGRP receptor antagonists has been identified and the subsequent optimisation to enhance both potency and bioavailability is presented. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.012