4-(4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3(2H)-yl)piperidin-1-yl)-2-((7-methyl-1H-indazol-5-yl)methyl)-4-oxobutanoic acid | 1374220-08-2

• 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: 4-(4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3(2H)-yl)piperidin-1-yl)-2-((7-methyl-1H-indazol-5-yl)methyl)-4-oxobutanoic acid
• CAS: 1374220-08-2
• 化学式: C₂₆H₂₈FN₅O₄
• 分子量: 493.538
• InChiKey: WAGFOWOAFRRGJE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.68
• 重原子数：
  36.0
• 可旋转键数：
  6.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  118.63
• 氢给体数：
  3.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  4-哌啶基哌啶 、 4-(4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3(2H)-yl)piperidin-1-yl)-2-((7-methyl-1H-indazol-5-yl)methyl)-4-oxobutanoic acid 在 三乙胺 、 3-(二乙氧基邻酰氧基)-1,2,3-苯并三嗪-4-酮 作用下， 以 二氯甲烷 为溶剂， 生成 (+/-)-1-[1,4']Bipiperidinyl-1'-yl-4-[4-(8-fluoro-2-oxo-1,4-dihydro-2H-quinazolin-3-yl)-piperidin-1-yl]-2-(7-methyl-1H-indazol-5-ylmethyl)-butane-1,4-dione
  参考文献：
  名称：

  Calcitonin gene-related peptide (CGRP) receptor antagonists: Novel aspartates and succinates

  摘要：

  Novel aspartate and succinate CGRP full antagonists were identified through core modification of a potent lead CGRP antagonist, BMS-694153. While aspartates were much less active and had a flat SAR, some of the succinates were very potent CGRP full antagonists and matched the potency of BMS-694153. The most potency resides in the S enantiomer as demonstrated through an asymmetric synthesis. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.02.066
• 作为产物：
  描述：

  (+/-)-2-(7-Methyl-1H-indazol-5-ylmethyl)-succinic acid 1-methyl ester 在 三乙胺 、 3-(二乙氧基邻酰氧基)-1,2,3-苯并三嗪-4-酮 、 lithium hydroxide 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 4-(4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3(2H)-yl)piperidin-1-yl)-2-((7-methyl-1H-indazol-5-yl)methyl)-4-oxobutanoic acid
  参考文献：
  名称：

  Calcitonin gene-related peptide (CGRP) receptor antagonists: Novel aspartates and succinates

  摘要：

  Novel aspartate and succinate CGRP full antagonists were identified through core modification of a potent lead CGRP antagonist, BMS-694153. While aspartates were much less active and had a flat SAR, some of the succinates were very potent CGRP full antagonists and matched the potency of BMS-694153. The most potency resides in the S enantiomer as demonstrated through an asymmetric synthesis. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.02.066