4-[[[8-[(4-Carboxyphenyl)methylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]methyl]benzoic acid | 1335248-11-7

• 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: 4-[[[8-[(4-Carboxyphenyl)methylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]methyl]benzoic acid
• CAS: 1335248-11-7
• 化学式: C₃₀H₄₆N₈O₄
• 分子量: 582.746
• InChiKey: QKMPIEYWBJRJPO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -6.4
• 重原子数：
  42
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  171
• 氢给体数：
  10
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  在 甲醇 、 potassium carbonate 作用下， 生成 4-[[[8-[(4-Carboxyphenyl)methylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]methyl]benzoic acid
  参考文献：
  名称：

  Cage-like bifunctional chelators, copper-64 radiopharmaceuticals and PET imaging using the same

  摘要：

  本文披露了一类多功能的以蜂巢六氮杂环为基础的双功能螯合剂（BFCs），用于与具有成像、治疗或对比应用的金属进行标记，放射标记和一个或多个连接物（A）和（B）。这些化合物具有以下通用公式，其中A是从胺、羧酸、酯、酮、硫醇、叠氮和烯烃组成的功能基团中选择的功能基团，B是从氢、胺、羧酸、酯、酮、硫醇、叠氮和烯烃组成的功能基团中选择的功能基团。还披露了BFC和靶向基团（可能是肽或抗体）的结合物。还披露了BFC/靶向基团结合物的金属配合物，可用作放射性药物、成像剂或对比剂。

  公开号：

  US09403875B2

文献信息

• Efficient Preparation and Biological Evaluation of a Novel Multivalency Bifunctional Chelator for 64Cu Radiopharmaceuticals
  作者：Shuanglong Liu、Zibo Li、Li-Peng Yap、Chiun-Wei Huang、Ryan Park、Peter S. Conti

  DOI：10.1002/chem.201101894

  日期：2011.9.5

  A novel bifunctional chelator: The sarcophagine motif was used in the development of a novel bifunctional chelator for 64Cu radiopharmaceuticals (see figure). The high tumor‐targeting efficiency and great stability of the 64Cu–BaBaSar–RGD2 conjugate were validated in a U87MG glioma xenograft mouse model.

  一种新型双功能螯合剂： 石棺基序用于开发用于64 Cu 放射性药物的新型双功能螯合剂（见图）。64 Cu-BaBaSar-RGD 2偶联物的高肿瘤靶向效率和高稳定性在 U87MG 神经胶质瘤异种移植小鼠模型中得到验证。
• Cage-Like Bifunctional Chelators, Copper-64 Radiopharmaceuticals and PET Imaging Using the Same
  申请人：Conti Peter S.

  公开号：US20100196271A1

  公开（公告）日：2010-08-05

  Disclosed is a class of versatile Sarcophagine based bifunctional chelators (BFCs) containing a hexa-aza cage for labeling with metals having either imaging, therapeutic or contrast applications radiolabeling and one or more linkers (A) and (B). The compounds have the general formula where A is a functional group selected from group consisting of an amine, a carboxylic acid, an ester, a carbonyl, a thiol, an azide and an alkene, and B is a functional group selected from the group consisting of hydrogen, an amine, a carboxylic acid, and ester, a carbonyl, a thiol, an azide and an alkene. Also disclosed are conjugate of the BFC and a targeting moiety, which may be a peptide or antibody. Also disclosed are metal complexes of the BFC/targeting moiety conjugates that are useful as radiopharmaceuticals, imaging agents or contrast agents.
• US9403875B2
  申请人：——

  公开号：US9403875B2

  公开（公告）日：2016-08-02