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N1-methyl-N3-(8,9,10,11-tetrahydro-6H-azocino[2,1-b]quinazolin-13(7H)-ylidene)-N1-(3-(8,9,10,11-tetrahydro-6H-azocino[2,1-b]quinazolin-13(7H)-ylideneamino)propyl)propane-1,3-diamine | 1276655-59-4

中文名称
——
中文别名
——
英文名称
N1-methyl-N3-(8,9,10,11-tetrahydro-6H-azocino[2,1-b]quinazolin-13(7H)-ylidene)-N1-(3-(8,9,10,11-tetrahydro-6H-azocino[2,1-b]quinazolin-13(7H)-ylideneamino)propyl)propane-1,3-diamine
英文别名
3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)-N-[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]-N-methylpropan-1-amine
N1-methyl-N3-(8,9,10,11-tetrahydro-6H-azocino[2,1-b]quinazolin-13(7H)-ylidene)-N1-(3-(8,9,10,11-tetrahydro-6H-azocino[2,1-b]quinazolin-13(7H)-ylideneamino)propyl)propane-1,3-diamine化学式
CAS
1276655-59-4
化学式
C35H47N7
mdl
——
分子量
565.805
InChiKey
HRGWPWPGDJPQJL-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    5.1
  • 重原子数:
    42
  • 可旋转键数:
    8
  • 环数:
    6.0
  • sp3杂化的碳原子比例:
    0.54
  • 拓扑面积:
    59.2
  • 氢给体数:
    0
  • 氢受体数:
    5

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为产物:
    描述:
    参考文献:
    名称:
    Probing the mid-gorge of cholinesterases with spacer-modified bivalent quinazolinimines leads to highly potent and selective butyrylcholinesterase inhibitors
    摘要:
    The spacer structure of homobivalent quinazolinimes acting as potent acetyl-(AChE)- and butyrylcholinesterase (BChE) inhibitors was chemically modified introducing tertiary amine and acyl-amide moieties, and the activities at both ChEs were evaluated. Molecular docking was applied to explain the data and probe the capacity of the mid-gorge site of both ChEs. The novel spacer structures considerably alter the biological profile of bivalent quinazolinimines with regard to both inhibitory activity and selectivity. Mutual interaction of binding to the various sites of the enzymes was further investigated by applying also different spacer lengths and ring sizes of the alicycle of the tricyclic quinazolinimines. In order to achieve selectivity toward BChE and to improve inhibitory activities, the spacer structure was optimized and identified a highly potent and selective BChE inhibitor. (C) 2010 Elsevier Ltd. All rights reserved.
    DOI:
    10.1016/j.bmc.2010.12.034
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文献信息

  • Probing the mid-gorge of cholinesterases with spacer-modified bivalent quinazolinimines leads to highly potent and selective butyrylcholinesterase inhibitors
    作者:Xinyu Chen、Irina G. Tikhonova、Michael Decker
    DOI:10.1016/j.bmc.2010.12.034
    日期:2011.2
    The spacer structure of homobivalent quinazolinimes acting as potent acetyl-(AChE)- and butyrylcholinesterase (BChE) inhibitors was chemically modified introducing tertiary amine and acyl-amide moieties, and the activities at both ChEs were evaluated. Molecular docking was applied to explain the data and probe the capacity of the mid-gorge site of both ChEs. The novel spacer structures considerably alter the biological profile of bivalent quinazolinimines with regard to both inhibitory activity and selectivity. Mutual interaction of binding to the various sites of the enzymes was further investigated by applying also different spacer lengths and ring sizes of the alicycle of the tricyclic quinazolinimines. In order to achieve selectivity toward BChE and to improve inhibitory activities, the spacer structure was optimized and identified a highly potent and selective BChE inhibitor. (C) 2010 Elsevier Ltd. All rights reserved.
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