3-(2,2-Dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one | 1554113-95-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 3-(2,2-Dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one
• 英文别名: 3-(2,2-dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one
• CAS: 1554113-95-9
• 化学式: C₂₉H₃₆N₄O₃S
• 分子量: 520.696
• InChiKey: LELBMSDNPIHKPU-UHFFFAOYSA-N

物化性质

• 沸点：
  783.4±60.0 °C(predicted)
• 密度：
  1.224±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  37
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  98.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  、 3-(哌啶-4-基)-3,4-二氢喹唑啉-2(1H)-酮 在 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 3-(2,2-Dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one
  参考文献：
  名称：

  Identification of potent CNS-penetrant thiazolidinones as novel CGRP receptor antagonists

  摘要：

  Calcitonin gene-related peptide (CGRP) has been implicated in acute migraine pathogenesis. In an effort to identify novel CGRP receptor antagonists for the treatment of migraine, we have discovered thiazolidinone 49, a potent (K-i = 30 pM, IC50 = 1 nM), orally bioavailable, CNS-penetrant CGRP antagonist with good pharmacokinetic properties. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.12.089

文献信息

• Identification of potent CNS-penetrant thiazolidinones as novel CGRP receptor antagonists
  作者：Pramod Joshi、Corey Anderson、Hayley Binch、Sabine Hadida、Sanghee Yoo、Danielle Bergeron、Caroline Decker、Ernst terHaar、Jonathan Moore、Miguel Garcia-Guzman、Andreas Termin

  DOI：10.1016/j.bmcl.2013.12.089

  日期：2014.2

  Calcitonin gene-related peptide (CGRP) has been implicated in acute migraine pathogenesis. In an effort to identify novel CGRP receptor antagonists for the treatment of migraine, we have discovered thiazolidinone 49, a potent (K-i = 30 pM, IC50 = 1 nM), orally bioavailable, CNS-penetrant CGRP antagonist with good pharmacokinetic properties. (C) 2013 Elsevier Ltd. All rights reserved.