[11-(Phosphonomethyl)-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen-3-yl]methylphosphonic acid

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: [11-(Phosphonomethyl)-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen-3-yl]methylphosphonic acid
• 化学式: C₁₆H₂₂N₄O₆P₂
• 分子量: 428.32
• InChiKey: NETAGEUOGSPDCJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -7.4
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  147
• 氢给体数：
  4
• 氢受体数：
  10

文献信息

• MULTI-USE MULTIMODAL IMAGING CHELATES
  申请人：Bornhop Darryl J.

  公开号：US20080241873A1

  公开（公告）日：2008-10-02

  Cyclen-based chelates can be used as contrast agents for multi-modal imaging of tissue cells. The cyclen-based chelates are preferably polyazamacrocyclic molecules formed from 1,4,7,10 tetraazacyclododecane (“cyclen”) having varying chelating ions, phosphoester chains, and light harvesting moieties. By changing the chelating ion, phosphoester chain length and/or the light harvesting moiety different imaging techniques, such as MRI, CT, fluorescence and absorption, x-ray and NIR, may be employed to image the tissue cells. Additionally, the cyclen-based chelates may be conjugated to provide for site-specific delivery of the cyclen-based chelate to the desired tissue cells. The cyclen-based chelates may also be delivered to the tissue cells by attaching the cyclen-based to a polymeric delivery vehicle. Although these cyclen-based chelates have a wide variety of application, the preferred use is for imaging of cancer cells, such as brain cancer, for improving resection of a cancerous tissue.

  基于环丙氮（Cyclen）的螯合剂可用作多模态组织细胞成像的对比剂。这些基于环丙氮的螯合剂最好是由1,4,7,10-四氮杂环十二烷（“Cyclen”）形成的多氮杂大环分子，具有不同的螯合离子、磷酸酯链和光收集基团。通过改变螯合离子、磷酸酯链长度和/或光收集基团，可以使用不同的成像技术，如MRI、CT、荧光和吸收、X射线和近红外线来成像组织细胞。此外，可以将基于环丙氮的螯合剂共价结合，以实现对所需组织细胞的位点特异性递送。也可以通过将基于环丙氮的螯合剂连接到聚合物递送载体上来将其递送到组织细胞中。尽管这些基于环丙氮的螯合剂有广泛的应用，但首选用途是用于癌细胞成像，如脑癌，以改善癌组织切除。
• US7338651B2
  申请人：——

  公开号：US7338651B2

  公开（公告）日：2008-03-04
• US8323621B2
  申请人：——

  公开号：US8323621B2

  公开（公告）日：2012-12-04