tert-butyl {4-[2-(bis-(tert-butoxycarbonylmethyl)amino)-3-(4-nitrophenyl)propyl]-7-tert-butoxycarbonylmethyl[1,4,7]triazanonan-1-yl}acetate | 1005484-26-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: tert-butyl {4-[2-(bis-(tert-butoxycarbonylmethyl)amino)-3-(4-nitrophenyl)propyl]-7-tert-butoxycarbonylmethyl[1,4,7]triazanonan-1-yl}acetate
• 英文别名: Tert-butyl 2-[4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate
• CAS: 1005484-26-3
• 化学式: C₃₉H₆₅N₅O₁₀
• 分子量: 763.973
• InChiKey: IWOGMTUXPWFYHZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  54
• 可旋转键数：
  21
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.74
• 拓扑面积：
  164
• 氢给体数：
  0
• 氢受体数：
  14

反应信息

• 作为反应物：
  描述：

  tert-butyl {4-[2-(bis-(tert-butoxycarbonylmethyl)amino)-3-(4-nitrophenyl)propyl]-7-tert-butoxycarbonylmethyl[1,4,7]triazanonan-1-yl}acetate 在 palladium 10% on activated carbon 、 氢气 作用下， 以 甲醇 为溶剂， 20.0 ℃ 、101.33 kPa 条件下， 反应 14.0h， 以67.5%的产率得到Tert-butyl 2-[4-[3-(4-aminophenyl)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate
  参考文献：
  名称：

  양전자 방출 단층 촬영용 화합물

  摘要：

  本发明涉及利用正电子发射断层扫描诊断和/或监测病原性疾病的化合物、组合物和方法。此外，所述的是B是维生素受体结合配体（例如聚谷酸）、PSMA结合配体或PSMA抑制剂中选择的靶向剂的基团；L是包含天冬氨酸、赖氨酸或精氨酸的2价连接基；P是造影剂或放射治疗剂，例如放射性核素或含有放射性核素的基团，或者是可与放射性核素，例如金属螯合基结合的化合物的基团的化学式B-L-P的共轭物。

  公开号：

  KR20160079887A
• 作为产物：
  描述：

  1,4,7-triazacyclononane trihydrochloride 在 盐酸 、 N,N-二异丙基乙胺 、 sodium iodide 作用下， 以 1,4-二氧六环 、 氯仿 、 1,2-二氯乙烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 160.17h， 生成 tert-butyl {4-[2-(bis-(tert-butoxycarbonylmethyl)amino)-3-(4-nitrophenyl)propyl]-7-tert-butoxycarbonylmethyl[1,4,7]triazanonan-1-yl}acetate
  参考文献：
  名称：

  양전자 방출 단층 촬영용 화합물

  摘要：

  本发明涉及利用正电子发射断层扫描诊断和/或监测病原性疾病的化合物、组合物和方法。此外，所述的是B是维生素受体结合配体（例如聚谷酸）、PSMA结合配体或PSMA抑制剂中选择的靶向剂的基团；L是包含天冬氨酸、赖氨酸或精氨酸的2价连接基；P是造影剂或放射治疗剂，例如放射性核素或含有放射性核素的基团，或者是可与放射性核素，例如金属螯合基结合的化合物的基团的化学式B-L-P的共轭物。

  公开号：

  KR20160079887A

文献信息

• Bimodal ligands with macrocyclic and acyclic binding moieties, complexes and compositions thereof, and methods of using
  申请人：Chong Hyun-soon

  公开号：US20100322855A1

  公开（公告）日：2010-12-23

  Substituted 1,4,7-triazacyclononane-N,N′,N″-triacetic acid and 1,4,7,10-tetraazacyclcododecane-N,N′,N″,N′″-tetraacetic acid compounds with a pendant amino or hydroxyl group, metal complexes thereof, compositions thereof, and methods of making and use in diagnostic imaging and treatment of cellular disorders.

  用带有氨基或羟基的1,4,7-三氮杂环庚烷-N,N′,N″-三乙酸和1,4,7,10-四氮杂环十二烷-N,N′,N″,N′″-四乙酸化合物替代，以及它们的金属配合物、组合物、制备方法，以及在细胞疾病的诊断成像和治疗中的应用。
• Rational Design and Generation of a Bimodal Bifunctional Ligand for Antibody-Targeted Radiation Cancer Therapy
  作者：Hyun-Soon Chong、Xiang Ma、Thien Le、Baidoo Kwamena、Diane E. Milenic、Erik D. Brady、Hyun A. Song、Martin W. Brechbiel

  DOI：10.1021/jm070401q

  日期：2008.1.1

  An antibody-targeted radiation therapy (radioimmunotherapy, RIT) employs a bifunctional ligand that can effectively hold a cytotoxic metal with clinically acceptable complexation kinetics and stability while being attached to a tumor-specific antibody. Clinical exploration of the therapeutic potential of RIT has been challenged by the absence of adequate ligand, a critical component for enhancing the efficacy of the cancer therapy. To address this deficiency, the bifunctional ligand C-NETA in a unique structural class possessing both a macrocyclic cavity and a flexible acyclic moiety was designed. The practical, reproducible, and readily scalable synthetic route to C-NETA was developed, and its potential as the chelator of Bi-212, Bi-213, and Lu-177 for RIT was evaluated in vitro and in vivo. C-NETA rapidly binds both Lu(III) and Bi(III), and the respective metal complexes remain extremely stable in serum for 14 days. Lu-177-C-NETA and Bi-205/6-C-NETA possess an excellent or acceptable in vivo biodistribution profile.
• Methods and Compositions for F-18 Labeling of Proteins, Peptides and Other Molecules
  申请人：McBride William J.

  公开号：US20090155166A1

  公开（公告）日：2009-06-18

  The present application discloses compositions and methods of synthesis and use of F-18 labeled molecules of use, for example, in PET imaging techniques. The labeled molecules may be peptides or proteins, although other types of molecules may be labeled by the described methods. Preferably, the F-18 may be conjugated to a targeting molecule by formation of a metal complex and binding of the F-18-metal complex to a chelating moiety. Alternatively, the metal may first be conjugated to the chelating group and subsequently the F-18 bound to the metal. In other embodiments, the F-18 labeled moiety may comprise a targetable construct used in combination with a bispecific or multi specific antibody to target F-18 to a disease-associated antigen, such as a tumor-associated antigen. The F-18 labeled targetable construct peptides are stable in serum at 37° C. for a sufficient time to perform PET imaging analysis.
• US7993626B2
  申请人：——

  公开号：US7993626B2

  公开（公告）日：2011-08-09
• US8147800B2
  申请人：——

  公开号：US8147800B2

  公开（公告）日：2012-04-03