2-[(carboxymethyl)[1-(4-nitrophenyl)-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]propan-2-yl]amino]acetic acid | 1259007-88-9

• 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)[1-(4-nitrophenyl)-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]propan-2-yl]amino]acetic acid
• 英文别名: 2-[4-[2-[Bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• CAS: 1259007-88-9
• 化学式: C₂₇H₄₀N₆O₁₂
• 分子量: 640.648
• InChiKey: ANDQZLBTQKKNNM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -11.4
• 重原子数：
  45
• 可旋转键数：
  15
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.59
• 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)[1-(4-nitrophenyl)-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]propan-2-yl]amino]acetic acid 在 palladium 10% on activated carbon 、 氢气 作用下， 以 水 为溶剂， 20.0 ℃ 、137.9 kPa 条件下， 反应 18.0h， 生成 2-[(carboxymethyl)[1-(4-isothiocyanatophenyl)-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]propan-2-yl]amino]acetic acid
  参考文献：
  名称：

  Synthesis and evaluation of a bifunctional chelate for development of Bi(III)-labeled radioimmunoconjugates

  摘要：

  A new bifunctional ligand C-DEPA was designed and synthesized as a component for antibody-targeted radiation therapy (radioimmunotherapy, RIT) of cancer. C-DEPA was conjugated to a tumor targeting antibody, trastuzumab, and the corresponding C-DEPA-trastuzumab conjugate was evaluated for radiolabeling kinetics with (205/6)Bi. C-DEPA-trastuzumab conjugate rapidly bound (205/6)Bi, and (205/6)Bi-C-DEPA-trastuzumab conjugate was stable in human serum for 72 h. The in vitro radiolabeling kinetics and serum stability data suggest that C-DEPA is a potential chelate for preclinical RIT applications using (212)Bi and (213)Bi. (C) 2011 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2011.06.107
• 作为产物：
  描述：

  轮环藤宁 在 盐酸 、 potassium carbonate 、 sodium hydroxide 作用下， 以 1,4-二氧六环 、 氯仿 、 水 、 乙腈 为溶剂， 反应 36.0h， 生成 2-[(carboxymethyl)[1-(4-nitrophenyl)-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]propan-2-yl]amino]acetic acid
  参考文献：
  名称：

  Synthesis and evaluation of a bifunctional chelate for development of Bi(III)-labeled radioimmunoconjugates

  摘要：

  A new bifunctional ligand C-DEPA was designed and synthesized as a component for antibody-targeted radiation therapy (radioimmunotherapy, RIT) of cancer. C-DEPA was conjugated to a tumor targeting antibody, trastuzumab, and the corresponding C-DEPA-trastuzumab conjugate was evaluated for radiolabeling kinetics with (205/6)Bi. C-DEPA-trastuzumab conjugate rapidly bound (205/6)Bi, and (205/6)Bi-C-DEPA-trastuzumab conjugate was stable in human serum for 72 h. The in vitro radiolabeling kinetics and serum stability data suggest that C-DEPA is a potential chelate for preclinical RIT applications using (212)Bi and (213)Bi. (C) 2011 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2011.06.107

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。
• 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.
• US9115094B2
  申请人：——

  公开号：US9115094B2

  公开（公告）日：2015-08-25