| 938186-02-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• CAS: 938186-02-8
• 化学式: C₃₁H₂₄N₂O₅
• 分子量: 504.542
• InChiKey: FJTRDNVCXAZTOX-RRPNLBNLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.09
• 重原子数：
  38.0
• 可旋转键数：
  5.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  94.99
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 一水合肼 作用下， 以 乙醇 为溶剂， 生成 C₂₃H₂₂N₂O₃
  参考文献：
  名称：

  Novel selective human melanocortin-3 receptor ligands: Use of the 4-amino-1,2,4,5-tetrahydro-2-benzazepin-3-one (Aba) scaffold

  摘要：

  In search of new selective antagonists and/or agonists for the human melanocortin receptor subtypes hMC1R to hMC5R to elucidate the specific biological roles of each GPCR, we modified the structures of the superagonist MT-II (Ac-Nle-c[Asp-HiS-D-Phe-Arg-Trp-Lys]-NH2) and the hMC3R/hMC4R antagonist SHU9119 (Ac-Nle-c[Asp-HiS-D-Nal(2 ')-Arg-Trp-Lys]-NH2) by replacing the HiS-D-Phe and HiS-D-Nal(2 ') fragments in MT-II and SHU9119, respectively, with Aba-Xxx (4-amino-1,2,4,5-tetrahydro-2-benzazepin-3-one-Xxx) dipeptidomimetics (Xxx = D-Phe/pCl-D-Phe/D-Nal(2 ')). Employment of the Aba mimetic yielded novel selective high affinity hMC3R and hMC3R/hMC5R antagonists. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.02.020
• 作为产物：
  描述：

  (S)-N,N-phthaloyl-o-formylphenylalanine 在 palladium on activated charcoal 吡啶 、 氢气 、 sodium cyanoborohydride 、 magnesium sulfate 、 N,N'-二环己基碳二亚胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 水 、 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Novel selective human melanocortin-3 receptor ligands: Use of the 4-amino-1,2,4,5-tetrahydro-2-benzazepin-3-one (Aba) scaffold

  摘要：

  In search of new selective antagonists and/or agonists for the human melanocortin receptor subtypes hMC1R to hMC5R to elucidate the specific biological roles of each GPCR, we modified the structures of the superagonist MT-II (Ac-Nle-c[Asp-HiS-D-Phe-Arg-Trp-Lys]-NH2) and the hMC3R/hMC4R antagonist SHU9119 (Ac-Nle-c[Asp-HiS-D-Nal(2 ')-Arg-Trp-Lys]-NH2) by replacing the HiS-D-Phe and HiS-D-Nal(2 ') fragments in MT-II and SHU9119, respectively, with Aba-Xxx (4-amino-1,2,4,5-tetrahydro-2-benzazepin-3-one-Xxx) dipeptidomimetics (Xxx = D-Phe/pCl-D-Phe/D-Nal(2 ')). Employment of the Aba mimetic yielded novel selective high affinity hMC3R and hMC3R/hMC5R antagonists. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.02.020