N-biotinyl-N'-[3,5-bis(ethoxycarbonylmethoxy)benzoyl]ethane-1,2-diamine | 918300-29-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 生物素及其衍生物
• 英文名称: N-biotinyl-N'-[3,5-bis(ethoxycarbonylmethoxy)benzoyl]ethane-1,2-diamine
• 英文别名: diethyl 2,2’-((5-((2-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)ethyl)carbamoyl)-1,3-phenylene)bis(oxy))diacetate；ethyl 2-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylcarbamoyl]-5-(2-ethoxy-2-oxoethoxy)phenoxy]acetate
• CAS: 918300-29-5
• 化学式: C₂₇H₃₈N₄O₉S
• 分子量: 594.686
• InChiKey: APPAIURCLUVQEZ-WATLYSKOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  41
• 可旋转键数：
  19
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  196
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  N-biotinyl-N'-[3,5-bis(ethoxycarbonylmethoxy)benzoyl]ethane-1,2-diamine 在 吡啶 、 sodium hydroxide 作用下， 以 甲醇 、 水 为溶剂， 反应 2.0h， 生成 N-biotinyl-N'-[3,5-bis((N-succinimidyl)oxycarbonylmethoxy)benzoyl]ethane-1,2-diamine
  参考文献：
  名称：

  Isotope-Coded and Affinity-Tagged Cross-Linking (ICATXL):  An Efficient Strategy to Probe Protein Interaction Surfaces

  摘要：

  Chemical cross-linking followed by identification of the cross-linked residues by mass spectrometry provides structural information on protein interaction surfaces. Nevertheless, accurate analysis of the digested, cross-linked proteins is often challenging. Herein, we describe a novel strategy that relies on the use of affinity-tagged cross-linkers and isotope coding on the cross-linker-modified species. Incorporation of O16 or O18 during the hydrolysis of the cross-linkers results in a characteristic "doublet" for the undesired products of a half-cross-linking reaction. Therefore, genuine cross-linked peptides are readily distinguished for further structural analysis. This strategy permits a sensitive and facile analysis on a dimeric protease inhibitor, ecotin, showing general applicability to other protein assemblies.

  DOI：

  10.1021/ja0614159
• 作为产物：
  描述：

  2-[3,5-bis(ethoxycarbonylmethoxy)benzoylamino]ethylammonium trifluoroacetate 、 (+)生物素-N-琥珀酰亚胺基酯 在 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 以71%的产率得到N-biotinyl-N'-[3,5-bis(ethoxycarbonylmethoxy)benzoyl]ethane-1,2-diamine
  参考文献：
  名称：

  Isotope-Coded and Affinity-Tagged Cross-Linking (ICATXL):  An Efficient Strategy to Probe Protein Interaction Surfaces

  摘要：

  Chemical cross-linking followed by identification of the cross-linked residues by mass spectrometry provides structural information on protein interaction surfaces. Nevertheless, accurate analysis of the digested, cross-linked proteins is often challenging. Herein, we describe a novel strategy that relies on the use of affinity-tagged cross-linkers and isotope coding on the cross-linker-modified species. Incorporation of O16 or O18 during the hydrolysis of the cross-linkers results in a characteristic "doublet" for the undesired products of a half-cross-linking reaction. Therefore, genuine cross-linked peptides are readily distinguished for further structural analysis. This strategy permits a sensitive and facile analysis on a dimeric protease inhibitor, ecotin, showing general applicability to other protein assemblies.

  DOI：

  10.1021/ja0614159

文献信息

• [EN] COMPOUNDS AND THERAPEUTIC USES THEREOF<br/>[FR] COMPOSÉS ET LEURS UTILISATIONS THÉRAPEUTIQUES
  申请人：CENTAURI THERAPEUTICS LTD

  公开号：WO2017060729A1

  公开（公告）日：2017-04-13

  The invention relates to novel compounds with the ability to link an immune response to a defined therapeutic target, to the use of said compounds in treating cancer and a disease or disorder mediated and/or caused by an infective agent, to compositions containing said compounds, processes for their preparation and to novel intermediates used in said process.

  该发明涉及具有将免疫反应与特定治疗靶标联系起来的新化合物，以及将该类化合物用于治疗癌症、由感染性因子介导和/或引起的疾病或紊乱，包含该类化合物的组合物，其制备过程以及用于该过程的新中间体。
• Compounds and therapeutic uses thereof
  申请人：Centauri Therapeutics Limited (GB/GB)

  公开号：US10953100B2

  公开（公告）日：2021-03-23

  The invention relates to novel compounds with the ability to link an immune response to a defined therapeutic target, to the use of said compounds in treating cancer and a disease or disorder mediated and/or caused by an infective agent, to compositions containing said compounds, processes for their preparation and to novel intermediates used in said process.

  本发明涉及具有将免疫反应与确定的治疗靶点联系起来的能力的新型化合物，涉及使用上述化合物治疗癌症和由感染性病原体介导和/或引起的疾病或紊乱，涉及含有上述化合物的组合物、制备上述化合物的工艺以及用于上述工艺的新型中间体。
• COMPOUNDS AND THERAPEUTIC USES THEREOF
  申请人：Centauri Therapeutics Limited (GB/GB)

  公开号：US20180280521A1

  公开（公告）日：2018-10-04

  The invention relates to novel compounds with the ability to link an immune response to a defined therapeutic target, to the use of said compounds in treating cancer and a disease or disorder mediated and/or caused by an infective agent, to compositions containing said compounds, processes for their preparation and to novel intermediates used in said process.