N5-{4-[(2-amino-9H-purin-6-yloxy)methyl]benzyl}-N1-{4-[(4-aminopyrimidin-2-yloxy)methyl]benzyl}-2-(1,3-dioxoisoindolin-2-yl)-pentanediamide | 1141732-19-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: N5-{4-[(2-amino-9H-purin-6-yloxy)methyl]benzyl}-N1-{4-[(4-aminopyrimidin-2-yloxy)methyl]benzyl}-2-(1,3-dioxoisoindolin-2-yl)-pentanediamide
• 英文别名: N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)pentanediamide
• CAS: 1141732-19-5
• 化学式: C₃₈H₃₅N₁₁O₆
• 分子量: 741.766
• InChiKey: GZUADOWURWDZDN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  55
• 可旋转键数：
  15
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  246
• 氢给体数：
  5
• 氢受体数：
  13

文献信息

• Drug Transfer into Living Cells
  申请人：Brecht Andreas

  公开号：US20110014196A1

  公开（公告）日：2011-01-20

  The invention relates to compounds comprising a plurality of enzyme substrates suitably linked and further carrying one or more cargo entities. In particular such compounds have the structure (substrate) n -linker-(cargo) m wherein “substrate” is a substrate specific for an enzyme-type protein; n is 2 or more; “linker” is a linking unit consisting of 1 to 300 atoms; “cargo” is a drug, a label detectable by a fluorescence detector, magnetic resonance imaging (MRI), positron emission tomography (PET) or scintigraphy, or a functional group which can be transformed into a drug or a detectable label; and m is 1 or more. The invention further relates to a corresponding molecular shuttles having the structure (fusion protein) n -linker-(cargo) m wherein “fusion protein” is a proteinaceous binding entity fused to an enzyme-type protein for which specific substrates exist. The proteinaceous binding entity is designed to bind to a target structure in vitro or in vivo, for example a cellular receptor.

  该发明涉及包含多个酶底物的化合物，适当连接并进一步携带一个或多个载体实体。特别是这种化合物具有结构（底物）n-连接物-（载体）m，其中“底物”是特异于酶型蛋白质的底物；n为2或更多；“连接物”是由1至300个原子组成的连接单元；“载体”是一种药物，可被荧光探测器、核磁共振成像（MRI）、正电子发射断层扫描（PET）或闪烁摄影法检测的标记，或者是可转化为药物或可检测标记的功能基团；m为1或更多。该发明还涉及具有结构（融合蛋白）n-连接物-（载体）m的相应分子穿梭体，其中“融合蛋白”是与存在特定底物的酶型蛋白质融合的蛋白质结合实体。蛋白质结合实体设计用于在体外或体内结合到目标结构，例如细胞受体。