N-tris[(2-carboxyethoxy)methyl]methyl nile red-oxyacetamide | 1108751-32-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 英文名称: N-tris[(2-carboxyethoxy)methyl]methyl nile red-oxyacetamide
• 英文别名: 3-[3-(2-Carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxyacetyl]amino]propoxy]propanoic acid；3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxyacetyl]amino]propoxy]propanoic acid
• CAS: 1108751-32-1
• 化学式: C₃₅H₄₁N₃O₁₃
• 分子量: 711.723
• InChiKey: CXRTXERZXMSHJU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  51
• 可旋转键数：
  22
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  220
• 氢给体数：
  4
• 氢受体数：
  15

反应信息

• 作为反应物：
  描述：

  N-tris[(2-carboxyethoxy)methyl]methyl nile red-oxyacetamide 、 N-(2-氨基乙基)马来酰亚胺三氟乙酸盐 在 吡啶 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 N-甲基吡咯烷酮 、 N,N-二甲基甲酰胺 为溶剂， 生成 N-tris-{[2-(N-(2-maleimidoethyl)-aminocarbonyl)ethoxy]methyl}methyl nile red-oxyacetamide
  参考文献：
  名称：

  [EN] DRUG TRANSFER BASED ON COENZYME A AND ACYL CARRIER PROTEIN
  [FR] TRANSFERT DE MÉDICAMENTS BASÉ SUR UNE COENZYME A ET UNE PROTÉINE-SUPPORT ACYLE

  摘要：

  该发明涉及携带一种或多种药物实体的辅酶A（CoA）型化合物，以及可由荧光探测器、磁共振成像（MRI）、正电子发射断层扫描（PET）或闪烁扫描仪检测的标签，和/或可转化为药物或可检测标签的功能基团。该发明还涉及一种分子穿梭机，它是一种融合蛋白，包括定向到靶标的蛋白质结合实体和一种酰载体蛋白（ACP）或其片段，并携带一种或多种药物实体。蛋白质结合实体设计用于在体外或体内结合到靶标结构，例如细胞受体。

  公开号：

  WO2009043900A1
• 作为产物：
  描述：

  N-tris{[2-(tert-butoxycarbonyl)ethoxy]methyl}methyl nile red-oxyacetamide 在 甲酸 作用下， 以 水 为溶剂， 反应 18.0h， 以100%的产率得到N-tris[(2-carboxyethoxy)methyl]methyl nile red-oxyacetamide
  参考文献：
  名称：

  [EN] DRUG TRANSFER BASED ON COENZYME A AND ACYL CARRIER PROTEIN
  [FR] TRANSFERT DE MÉDICAMENTS BASÉ SUR UNE COENZYME A ET UNE PROTÉINE-SUPPORT ACYLE

  摘要：

  该发明涉及携带一种或多种药物实体的辅酶A（CoA）型化合物，以及可由荧光探测器、磁共振成像（MRI）、正电子发射断层扫描（PET）或闪烁扫描仪检测的标签，和/或可转化为药物或可检测标签的功能基团。该发明还涉及一种分子穿梭机，它是一种融合蛋白，包括定向到靶标的蛋白质结合实体和一种酰载体蛋白（ACP）或其片段，并携带一种或多种药物实体。蛋白质结合实体设计用于在体外或体内结合到靶标结构，例如细胞受体。

  公开号：

  WO2009043900A1

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。
• Drug Transfer Based on Coenzyme A and Acyl Carrier Protein
  申请人：Brecht Andreas

  公开号：US20110014216A1

  公开（公告）日：2011-01-20

  The invention relates to coenzyme A (CoA) type compounds carrying one or more drug entities and optionally a label detectable by a fluorescence detector, magnetic resonance imaging (MRI), positron emission tomography (PET) or scintigraphy, and/or a functional group which can be transformed into a drug or a detectable label. The invention further relates to a molecular shuttle which is a fusion protein comprising a proteinaceous binding entity directed to a target and an acyl carrier protein (ACP) or a fragment thereof, and carrying one or more drug entities. The proteinaceous binding entity is designed to bind to a target structure in vitro or in vivo, for example a cellular receptor.

  本发明涉及一种携带一种或多种药物实体的辅酶A（CoA）型化合物，可选地带有可被荧光检测器、磁共振成像（MRI）、正电子发射断层扫描（PET）或闪烁扫描探测到的标记，和/或可转化为药物或可检测标记的功能基团。本发明还涉及一种分子穿梭体，它是一个融合蛋白，包括一个朝向靶标的蛋白结合实体和一个酰载体蛋白（ACP）或其片段，并携带一种或多种药物实体。蛋白结合实体被设计为在体外或体内结合到靶标结构，例如细胞受体。
• [EN] DRUG TRANSFER INTO LIVING CELLS<br/>[FR] TRANSFERT DE MÉDICAMENTS DANS DES CELLULES VIVANTES
  申请人：COVALYS BIOSCIENCES AG

  公开号：WO2009043899A1

  公开（公告）日：2009-04-09

  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.
• [EN] DRUG TRANSFER BASED ON COENZYME A AND ACYL CARRIER PROTEIN<br/>[FR] TRANSFERT DE MÉDICAMENTS BASÉ SUR UNE COENZYME A ET UNE PROTÉINE-SUPPORT ACYLE
  申请人：COVALYS BIOSCIENCES AG

  公开号：WO2009043900A1

  公开（公告）日：2009-04-09

  The invention relates to coenzyme A (CoA) type compounds carrying one or more drug entities and optionally a label detectable by a fluorescence detector, magnetic resonance imaging (MRI), positron emission tomography (PET) or scintigraphy, and/or a functional group which can be transformed into a drug or a detectable label. The invention further relates to a molecular shuttle which is a fusion protein comprising a proteinaceous binding entity directed to a target and an acyl carrier protein (ACP) or a fragment thereof, and carrying one or more drug entities. The proteinaceous binding entity is designed to bind to a target structure in vitro or in vivo, for example a cellular receptor.

  该发明涉及携带一种或多种药物实体的辅酶A（CoA）型化合物，以及可由荧光探测器、磁共振成像（MRI）、正电子发射断层扫描（PET）或闪烁扫描仪检测的标签，和/或可转化为药物或可检测标签的功能基团。该发明还涉及一种分子穿梭机，它是一种融合蛋白，包括定向到靶标的蛋白质结合实体和一种酰载体蛋白（ACP）或其片段，并携带一种或多种药物实体。蛋白质结合实体设计用于在体外或体内结合到靶标结构，例如细胞受体。