methyl 2-[5-[2-[(4-aminophenyl)methoxy]ethyl]-6-oxo-11H-benzo[c][1]benzazepin-11-yl]acetate | 701906-70-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: methyl 2-[5-[2-[(4-aminophenyl)methoxy]ethyl]-6-oxo-11H-benzo[c][1]benzazepin-11-yl]acetate
• CAS: 701906-70-9
• 化学式: C₂₆H₂₆N₂O₄
• 分子量: 430.503
• InChiKey: MAABSXFGYGDXAQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  32
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  81.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  methyl 2-[5-[2-[(4-aminophenyl)methoxy]ethyl]-6-oxo-11H-benzo[c][1]benzazepin-11-yl]acetate 在 氢氧化钾 、 三乙胺 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-[5-[2-[[4-(benzylcarbamoylamino)phenyl]methoxy]ethyl]-6-oxo-11H-benzo[c][1]benzazepin-11-yl]acetic acid
  参考文献：
  名称：

  Synthesis and SAR of N-substituted dibenzazepinone derivatives as novel potent and selective αVβ3 antagonists

  摘要：

  Synthesis and SARs of new integrin alpha(V)beta(3) antagonists based on an N-substituted dibenzazepinone scaffold are described. Variation of spacer and guanidine mimetic led to potent compounds exhibiting an IC50 towards alpha(V)beta(3) in the nanomolar range, high selectivity versus integrin alpha(IIb)beta(3) and efficacy in functional cellular assays. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00773-9
• 作为产物：
  描述：

  [5-(2-Hydroxy-ethyl)-6-oxo-6,11-dihydro-5H-dibenzo[b,e]azepin-11-yl]-acetic acid methyl ester 在 palladium on activated charcoal 氢气 、 sodium hydride 作用下， 以 乙醇 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 生成 methyl 2-[5-[2-[(4-aminophenyl)methoxy]ethyl]-6-oxo-11H-benzo[c][1]benzazepin-11-yl]acetate
  参考文献：
  名称：

  Synthesis and SAR of N-substituted dibenzazepinone derivatives as novel potent and selective αVβ3 antagonists

  摘要：

  Synthesis and SARs of new integrin alpha(V)beta(3) antagonists based on an N-substituted dibenzazepinone scaffold are described. Variation of spacer and guanidine mimetic led to potent compounds exhibiting an IC50 towards alpha(V)beta(3) in the nanomolar range, high selectivity versus integrin alpha(IIb)beta(3) and efficacy in functional cellular assays. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00773-9

文献信息

• Synthesis and SAR of N-substituted dibenzazepinone derivatives as novel potent and selective αVβ3 antagonists
  作者：Andreas Kling、Gisela Backfisch、Jürgen Delzer、Hervé Geneste、Claudia Graef、Uta Holzenkamp、Wilfried Hornberger、Udo E.W Lange、Arnulf Lauterbach、Helmut Mack、Werner Seitz、Thomas Subkowski

  DOI：10.1016/s0960-894x(01)00773-9

  日期：2002.2

  Synthesis and SARs of new integrin alpha(V)beta(3) antagonists based on an N-substituted dibenzazepinone scaffold are described. Variation of spacer and guanidine mimetic led to potent compounds exhibiting an IC50 towards alpha(V)beta(3) in the nanomolar range, high selectivity versus integrin alpha(IIb)beta(3) and efficacy in functional cellular assays. (C) 2002 Elsevier Science Ltd. All rights reserved.