2-[(carboxymethyl)][5-(4-nitrophenyl-1-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclo-dodecan-1-yl]pentan-2-yl)-amino]acetic acid | 1258945-70-8

• 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: 2-[(carboxymethyl)][5-(4-nitrophenyl-1-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclo-dodecan-1-yl]pentan-2-yl)-amino]acetic acid
• 英文别名: 2,2',2''-(10-(2-(bis(carboxymethyl)amino)-5-(4-nitrophenyl)pentyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid；3p-C-DEPA；2,2',2"-(10-(2-(bis(carboxymethyl)amino)-5-(4-nitrophenyl)pentyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid；2-[4-[2-[bis(carboxymethyl)amino]-5-(4-nitrophenyl)pentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• CAS: 1258945-70-8
• 化学式: C₂₉H₄₄N₆O₁₂
• 分子量: 668.701
• InChiKey: ZACXQFYZGHTVMI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -10.7
• 重原子数：
  47
• 可旋转键数：
  17
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  249
• 氢给体数：
  5
• 氢受体数：
  17

反应信息

• 作为反应物：
  描述：

  2-[(carboxymethyl)][5-(4-nitrophenyl-1-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclo-dodecan-1-yl]pentan-2-yl)-amino]acetic acid 在 palladium 10% on activated carbon 、 氢气 作用下， 以 水 为溶剂， 反应 19.0h， 以100%的产率得到2,2',2''-(10-(5-(4-Aminophenyl)-2-(bis(carboxymethyl)-amino)pentyl)-1,4,7,10-tetraaza-cyclododecane-1,4,7-triyl)-triacetic acid
  参考文献：
  名称：

  Bimodal ligands with macrocyclic and acyclic binding moieties, complexes and compositions thereof, and methods of using

  摘要：

  用带有氨基或羟基的1,4,7-三氮杂环壬烷-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、制备方法以及在诊断成像和治疗细胞疾病中的应用。

  公开号：

  US09115094B2
• 作为产物：
  描述：

  tri-tert-butyl 2,2',2''-(10-(2-(bis(2-tert-butoxy-2-oxoethyl)amino)-5-(4-nitrophenyl)pentyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 反应 22.3h， 以97%的产率得到2-[(carboxymethyl)][5-(4-nitrophenyl-1-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclo-dodecan-1-yl]pentan-2-yl)-amino]acetic acid
  参考文献：
  名称：

  Bimodal ligands with macrocyclic and acyclic binding moieties, complexes and compositions thereof, and methods of using

  摘要：

  用带有氨基或羟基的1,4,7-三氮杂环壬烷-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、制备方法以及在诊断成像和治疗细胞疾病中的应用。

  公开号：

  US09115094B2

文献信息

• 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。
• 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：US20160052894A1

  公开（公告）日：2016-02-25

  Substituted 1,4,7-triazacyclononane-N,N′,N″-triacetic acid and 1,4,7,10-tetraazacycicododecane-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.

  替代了带有氨基或羟基侧链的1,4,7-三氮杂环壬烷-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，其金属配合物，组合物以及制备和在诊断成像和治疗细胞疾病中的使用方法。
• Synthesis of therapeutic and diagnostic drugs centered on regioselective and stereoselective ring opening of aziridinium ions
  申请人：Chong Hyun-Soon

  公开号：US10189803B2

  公开（公告）日：2019-01-29

  Stereoselective and regioselective synthesis of compounds via nucleophilic ring opening reactions of aziridinium ions for use in stereoselective and regioselective synthesis of therapeutic and diagnostic compounds.

  通过氮丙啶离子的亲核开环反应立体选择性和区域选择性合成化合物，用于治疗和诊断化合物的立体选择性和区域选择性合成。
• Efficient Bifunctional Decadentate Ligand 3p-<i>C</i>-DEPA for Targeted α-Radioimmunotherapy Applications
  作者：Hyun A Song、Chi Soo Kang、Kwamena E. Baidoo、Diane E. Milenic、Yunwei Chen、Anzhi Dai、M. W. Brechbiel、Hyun-Soon Chong

  DOI：10.1021/bc100586y

  日期：2011.6.15

  A new bifunctional ligand 3p-C-DEPA was synthesized and evaluated for use in targeted alpha-radioimmunotherapy. 3p-C-DEPA was efficiently prepared via regiospecific ring opening of an aziridinium ion and conjugated with trastuzumab. The 3p-C-DEPA-trastuzumab conjugate was extremely rapid in binding Bi-205/6, and the corresponding Bi-205/6-3p-C-DEPA-trastuzumab complex was stable in human serum. Biodistribution studies were performed to evaluate in vivo stability and tumor targeting of Bi-205/6-3p-C-DEPA-trastuzumab conjugate in tumor bearing athymic mice. Bi-205/6-3p-C-DEPA-trastuzumab conjugate displayed excellent in vivo stability and targeting as evidenced by low organ uptake and high tumor uptake. The results of the in vitro and in vivo studies indicate that 3p-C-DEPA is a promising chelator for radioimmunotherapy of Bi-212 and Bi-213.
• SYNTHESIS OF THERAPEUTIC AND DIAGNOSTIC DRUGS CENTERED ON REGIOSELECTIVE AND STEREOSELECTIVE RING OPENING OF AZIRIDINIUM IONS
  申请人：Chong Hyun-Soon

  公开号：US20170008863A1

  公开（公告）日：2017-01-12

  Stereoselective and regioselective synthesis of compounds via nucleophilic ring opening reactions of aziridinium ions for use in stereoselective and regioselective synthesis of therapeutic and diagnostic compounds.