N-[4-(3-benzyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-9-carbonyl)phenyl]-2-(4-methylphenyl)benzamide | 544694-18-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-[4-(3-benzyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-9-carbonyl)phenyl]-2-(4-methylphenyl)benzamide
• CAS: 544694-18-0
• 化学式: C₃₉H₃₃N₃O₂
• 分子量: 575.71
• InChiKey: ZNZYQVQCFXBAFU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.8
• 重原子数：
  44
• 可旋转键数：
  6
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  54.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  N-[4-(3-benzyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-9-carbonyl)phenyl]-2-(4-methylphenyl)benzamide 在 氯化铵 、 锌 作用下， 以 甲醇 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and biological evaluation of novel indoloazepine derivatives as non-peptide vasopressin V2 receptor antagonists

  摘要：

  A series of Nobel 3,4.5.6-tetrahydro-1H-azepino[4.3,2-cd]indoles vas synthesized and tested for vasopressin receptor antagonist activity. We identified compounds with high affinity for the human V2 receptor and good selectivity over the human Via receptor. Compound 6c bound to V2 receptors with IC50 value of 20 nM, had > 100-fold selectivity over V1a receptors. and inhibited cAMP formation in a cellular V2 functional assay with an IC50 value of 70 nM. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)01059-4
• 作为产物：
  描述：

  3,4,5,6-tetrahydro-1H-azepino[4,3,2-cd]indole 在 sodium hydride 、 氯化铵 、 三乙胺 、 锌 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 N-[4-(3-benzyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-9-carbonyl)phenyl]-2-(4-methylphenyl)benzamide
  参考文献：
  名称：

  Synthesis and biological evaluation of novel indoloazepine derivatives as non-peptide vasopressin V2 receptor antagonists

  摘要：

  A series of Nobel 3,4.5.6-tetrahydro-1H-azepino[4.3,2-cd]indoles vas synthesized and tested for vasopressin receptor antagonist activity. We identified compounds with high affinity for the human V2 receptor and good selectivity over the human Via receptor. Compound 6c bound to V2 receptors with IC50 value of 20 nM, had > 100-fold selectivity over V1a receptors. and inhibited cAMP formation in a cellular V2 functional assay with an IC50 value of 70 nM. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)01059-4

文献信息

• Synthesis and biological evaluation of novel indoloazepine derivatives as non-peptide vasopressin V2 receptor antagonists
  作者：Jay M Matthews、Michael N Greco、Leonard R Hecker、William J Hoekstra、Patricia Andrade-Gordon、Lawrence de Garavilla、Keith T Demarest、Eric Ericson、Joseph W Gunnet、William Hageman、Richard Look、John B Moore、Bruce E Maryanoff

  DOI：10.1016/s0960-894x(02)01059-4

  日期：2003.2

  A series of Nobel 3,4.5.6-tetrahydro-1H-azepino[4.3,2-cd]indoles vas synthesized and tested for vasopressin receptor antagonist activity. We identified compounds with high affinity for the human V2 receptor and good selectivity over the human Via receptor. Compound 6c bound to V2 receptors with IC50 value of 20 nM, had > 100-fold selectivity over V1a receptors. and inhibited cAMP formation in a cellular V2 functional assay with an IC50 value of 70 nM. (C) 2003 Elsevier Science Ltd. All rights reserved.