2-(3-ethyl-2,4-dioxo-5-phenyl-3-prop-2-enyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide | 1026458-93-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: 2-(3-ethyl-2,4-dioxo-5-phenyl-3-prop-2-enyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide
• CAS: 1026458-93-4
• 化学式: C₃₁H₃₃N₃O₃
• 分子量: 495.621
• InChiKey: SXVVKWKEZDJXHY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  37
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  60.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(3-ethyl-2,4-dioxo-5-phenyl-3-prop-2-enyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide 在 ruthenium trichloride 、 sodium periodate 、 水 作用下， 以 四氯化碳 为溶剂， 反应 24.0h， 生成 {3-Ethyl-1-[(isopropyl-phenyl-carbamoyl)-methyl]-2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl}-acetic acid
  参考文献：
  名称：

  3-[2-(N-Phenylacetamide)]-1,5-benzodiazepines:  Orally Active, Binding Selective CCK-A Agonists

  摘要：

  A series of modifications were made to the C-3 substituent of the 1,5-benzodiazepine CCK-A agonist 1. Replacement of the inner urea NH and addition of a methyl group to generate a C-3 quaternary carbon resulted in acetamide 6, which showed CCK-A receptor binding selectivity and sub-micromolar agonist activity in vitro. Benzodiazepine 6 was active in an in. vivo mouse gallbladder emptying assay and represents a novel orally active, binding selective CCK-A agonist.

  DOI：

  10.1021/jm960205b
• 作为产物：
  描述：

  2-(2,4-Dioxo-5-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]diazepin-1-yl)-N-isopropyl-N-phenyl acetamide 在 sodium hydride 作用下， 反应 22.0h， 生成 2-(3-ethyl-2,4-dioxo-5-phenyl-3-prop-2-enyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide
  参考文献：
  名称：

  3-[2-(N-Phenylacetamide)]-1,5-benzodiazepines:  Orally Active, Binding Selective CCK-A Agonists

  摘要：

  A series of modifications were made to the C-3 substituent of the 1,5-benzodiazepine CCK-A agonist 1. Replacement of the inner urea NH and addition of a methyl group to generate a C-3 quaternary carbon resulted in acetamide 6, which showed CCK-A receptor binding selectivity and sub-micromolar agonist activity in vitro. Benzodiazepine 6 was active in an in. vivo mouse gallbladder emptying assay and represents a novel orally active, binding selective CCK-A agonist.

  DOI：

  10.1021/jm960205b

文献信息

• 3-[2-(<i>N</i>-Phenylacetamide)]-1,5-benzodiazepines:  Orally Active, Binding Selective CCK-A Agonists
  作者：Timothy M. Willson、Brad R. Henke、Tanya M. Momtahen、Peter L. Myers、Elizabeth E. Sugg、Rayomand J. Unwalla、Dallas K. Croom、Robert W. Dougherty、Mary K. Grizzle、Michael F. Johnson、Kennedy L. Queen、Thomas J. Rimele、Jeffrey D. Yingling、Michael K. James

  DOI：10.1021/jm960205b

  日期：1996.1.1

  A series of modifications were made to the C-3 substituent of the 1,5-benzodiazepine CCK-A agonist 1. Replacement of the inner urea NH and addition of a methyl group to generate a C-3 quaternary carbon resulted in acetamide 6, which showed CCK-A receptor binding selectivity and sub-micromolar agonist activity in vitro. Benzodiazepine 6 was active in an in. vivo mouse gallbladder emptying assay and represents a novel orally active, binding selective CCK-A agonist.