3-dioxo-9-<(5,6,7,7a-tetrahydro-5,13-dioxoquinazolino<3,2-a><1,4>benzodiazepin-7-yl)methyl>1H-imidazo<1,2-a>indole-1-butanoic acid | 102996-17-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并嘧啶类
• 英文名称: 3-dioxo-9-<(5,6,7,7a-tetrahydro-5,13-dioxoquinazolino<3,2-a><1,4>benzodiazepin-7-yl)methyl>1H-imidazo<1,2-a>indole-1-butanoic acid
• CAS: 102996-17-8
• 化学式: C₃₅H₃₅N₅O₇
• 分子量: 637.692
• InChiKey: ZLIUYZURIDWFSI-WNTJORBDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.27
• 重原子数：
  47.0
• 可旋转键数：
  7.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  159.59
• 氢给体数：
  4.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  4-[(2S,9S,9aS)-9-((S)-5,13-Dioxo-5,6,7,13-tetrahydro-6,8,13a-triaza-benzo[3,4]cyclohepta[1,2-b]naphthalen-7-ylmethyl)-9-hydroxy-2-isobutyl-3-oxo-2,3,9,9a-tetrahydro-imidazo[1,2-a]indol-1-yl]-4-oxo-butyric acid 在 sodium cyanoborohydride 作用下， 以 溶剂黄146 为溶剂， 反应 0.25h， 以70%的产率得到3-dioxo-9-<(5,6,7,7a-tetrahydro-5,13-dioxoquinazolino<3,2-a><1,4>benzodiazepin-7-yl)methyl>1H-imidazo<1,2-a>indole-1-butanoic acid
  参考文献：
  名称：

  Cholecystokinin antagonists. Synthesis of asperlicin analogs with improved potency and water solubility

  摘要：

  Seventeen analogues of the selective, competitive cholecystokinin (CCK) antagonist asperlicin 1 were prepared. These compounds were tested as inhibitors of the binding of [125I]CCK to rat pancreas and guinea pig brain receptors. Compounds 4, 7, and 8 were more potent than asperlicin on the pancreatic CCK receptor. One analogue, 17, displayed potency equivalent to asperlicin on the pancreas CCK receptor and showed a marked improvement in aqueous solubility, thereby facilitating the use of this class of CCK antagonists in physiological and pharmacological studies.

  DOI：

  10.1021/jm00160a024