2,2′-(7-(3-(4-nitrophenyl)propyl)-1,4,7-triazonane-1,4-diyl)diacetic acid | 1598386-26-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2,2′-(7-(3-(4-nitrophenyl)propyl)-1,4,7-triazonane-1,4-diyl)diacetic acid
• 英文别名: 2-[4-(Carboxymethyl)-7-[3-(4-nitrophenyl)propyl]-1,4,7-triazonan-1-yl]acetic acid
• CAS: 1598386-26-5
• 化学式: C₁₉H₂₈N₄O₆
• 分子量: 408.455
• InChiKey: VYJIEYMVPRIXJG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.1
• 重原子数：
  29
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  130
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  di-tert-butyl 2,2′-(7-(3-(4-nitrophenyl)propyl)-1,4,7-triazonane-1,4-diyl)diacetate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 以93.2%的产率得到2,2′-(7-(3-(4-nitrophenyl)propyl)-1,4,7-triazonane-1,4-diyl)diacetic acid
  参考文献：
  名称：

  用于与 PSMA 配体和一步 Al18F 标记的生物共轭的新型双功能 NODA 的合成

  摘要：

  Al 18 F 标记方法是一种相对较新的方法，它允许在一步程序和水溶液中对生物分子（如肽和蛋白质）进行放射性氟化。然而，[AlF] 2+与六齿螯合剂 NOTA 的复合物的不稳定性可能归因于游离18 F -和 [Al 18 F] 2+的解离和在骨中的积累。在这项研究中，我们设计并合成了一种新的双功能五齿 AlF-螯合剂p -SCN-PhPr-NODA 及其硝基形式p -NO 2 -PhPr-NODA。螯合剂p -NO 2根据DFT计算研究，与六齿螯合剂NOTA相比，-PhPr-NODA表现出由AA III络合动力学研究确定的增加的Al (III)络合动力学和对[AlF] 2+更强的配位能力。作为概念证明，双功能螯合剂p -SCN-PhPr-NODA 进一步与 PSMA 靶向部分 Glu-urea-Lys 缀合以形成 NODA-PrPh-GuL。缀合的肽在 Al 18 F 标记中显示出可接受的放射化学产率（12

  DOI：

  10.1016/j.bmc.2022.116687

文献信息

• [EN] MULTIFUNCTIONAL CHELATORS, COMPLEXES, AND COMPOSITIONS THEREOF, AND METHODS OF USING SAME<br/>[FR] CHÉLATEURS MULTIFONCTIONNELS, COMPLEXES, ET COMPOSITIONS DE CEUX-CI, ET LEURS PROCÉDÉS D'UTILISATION
  申请人：ILLINOIS TECHNOLOGY INST

  公开号：WO2015051362A1

  公开（公告）日：2015-04-09

  Multifunctional chelators, metal complexes thereof, compositions thereof, and methods of making and use in diagnostic imaging and treatment of cellular disorders.

  多功能螯合剂，其金属配合物，组合物以及在细胞疾病的诊断成像和治疗中的制备和使用方法。
• MULTIFUNCTIONAL CHELATORS, COMPLEXES, AND COMPOSITIONS THEREOF, AND METHODS OF USING SAME
  申请人：ILLINOIS INSTITUTE OF TECHNOLOGY

  公开号：US20160235870A1

  公开（公告）日：2016-08-18

  Multifunctional chelators, metal complexes thereof, compositions thereof, and methods of making and use in diagnostic imaging and treatment of cellular disorders.

  多功能螯合剂，其金属配合物，组合物以及在诊断成像和治疗细胞疾病方面的制备和使用方法。
• Multifunctional chelators, complexes, and compositions thereof, and methods of using same
  申请人：ILLINOIS INSTITUTE OF TECHNOLOGY

  公开号：US10441669B2

  公开（公告）日：2019-10-15

  Multifunctional chelators, metal complexes thereof, compositions thereof, and methods of making and use in diagnostic imaging and treatment of cellular disorders.

  多功能螯合剂、其金属复合物、其组合物，以及在诊断成像和治疗细胞疾病中的制造和使用方法。
• Novel hexadentate and pentadentate chelators for 64Cu-based targeted PET imaging
  作者：Inseok Sin、Chi Soo Kang、Nilantha Bandara、Xiang Sun、Yongliang Zhong、Buck E. Rogers、Hyun-Soon Chong

  DOI：10.1016/j.bmc.2014.02.041

  日期：2014.4

  A series of new hexadentate and pentadentate chelators were designed and synthesized as chelators of Cu-64. The new pentadentate and hexadentate chelators contain different types of donor groups and are expected to form neutral complexes with Cu(II). The new chelators were evaluated for complex kinetics and stability with Cu-64. The new chelators instantly bound to Cu-64 with high labeling efficiency and maximum specific activity. All Cu-64-radiolabeled complexes in human serum remained intact for 2 days. The Cu-64-radiolabeled complexes were further challenged by EDTA in a 100-fold molar excess. Among the Cu-64-radiolabeled complexes evaluated, Cu-64-complex of the new chelator E was well tolerated with a minimal transfer of Cu-64 to EDTA. Cu-64-radiolabeled complex of the new chelator E was further evaluated for biodistribution studies using mice and displayed rapid blood clearance and low organ uptake. Cu-64-chelator E produced a favorable in vitro and in vivo complex stability profiles comparable to Cu-64 complex of the known hexadentate NOTA chelator. The in vitro and in vivo data highlight strong potential of the new chelator E for targeted PET imaging application. (C) 2014 Published by Elsevier Ltd.