(4-carboxymethyl-7-{2-[carboxymethyl-(4-nitro-benzyl)-amino]-ethyl}-[1,4,7]triazonan-1-yl)-acetic acid | 1016237-81-2

• 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: (4-carboxymethyl-7-{2-[carboxymethyl-(4-nitro-benzyl)-amino]-ethyl}-[1,4,7]triazonan-1-yl)-acetic acid
• 英文别名: N-NE3TA；2-[4-(Carboxymethyl)-7-[2-[carboxymethyl-[(4-nitrophenyl)methyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetic acid
• CAS: 1016237-81-2
• 化学式: C₂₁H₃₁N₅O₈
• 分子量: 481.506
• InChiKey: VXDKCXVAZVKBOZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -6.6
• 重原子数：
  34
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  171
• 氢给体数：
  3
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  2-(p-Nitrobenzylidenamino)ethanol 在 盐酸 、 sodium tetrahydroborate 、 N-溴代丁二酰亚胺(NBS) 、 potassium carbonate 、 N,N-二异丙基乙胺 、 三苯基膦 作用下， 以 1,4-二氧六环 、 乙醇 、 二氯甲烷 、 乙腈 为溶剂， 反应 209.5h， 生成 (4-carboxymethyl-7-{2-[carboxymethyl-(4-nitro-benzyl)-amino]-ethyl}-[1,4,7]triazonan-1-yl)-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

• Synthesis and Evaluation of Novel Polyaminocarboxylate-Based Antitumor Agents
  作者：Hyun-Soon Chong、Xiang Ma、Haisung Lee、Phuong Bui、Hyun A. Song、Noah Birch

  DOI：10.1021/jm701307j

  日期：2008.4.1

  Iron depletion, using iron chelators targeting transferrin receptor (TfR) and ribonucleotide reductase (RR), is proven to be effective in the treatment of cancer. We synthesized and evaluated novel polyarninocarboxylate-based chelators NETA, NE3TA, and NE3TA-Bn and their bifunctional versions C-NETA, C-NE3TA, and N-NE3TA for use in iron depletion tumor therapy. The cytotoxic activities of the novel polyaminocarboxylates were evaluated in the HeLa and HT29 colon cancer cell lines and compared to the clinically available iron depletion agent DFO and the frequently explored polyaminocarboxylate DTPA. All new chelators except C-NETA displayed enhanced cytotoxicities in both HeLa and HT29 cancer cells compared to DFO and DTPA. Incorporation of the nitro functional unit for conjugation to a targeting moiety into the two potent non-functionalized chelators NE3TA and NE3TA-Bn (C-NE3TA and N-NE3TA) was well-tolerated and resulted in a minimal decrease in cytotoxicity. Cellular uptake of C-NE3TA, examined using a confocal microscope, indicates that the chelator is taken up into HT29 cancer cells.
• USE OF BUFFERS FOR RADIONUCLIDE COMPLEXATION
  申请人：GUERBET

  公开号：EP2396040B1

  公开（公告）日：2017-04-05
• COMPLEX FOLATE-NOTA-Ga68
  申请人：PORT Marc

  公开号：US20120064003A1

  公开（公告）日：2012-03-15

  The present invention concerns a Ga68 complex of formula FOLATE-(LINKER)i-NOTA-Ga 68 in which: 1) FOLATE is a folate compound or a derivative thereof capable of targeting a folate receptor, 2) NOTA is a chelate capable of complexing Ga68 having a NOTA scaffold or derivatives thereof 3) LINKER is a chemical group linking FOLATE and NOTA 4) i is an integer chosen between 0 and 1 wherein NOTA is complexing Ga68
• 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.
• US8986650B2
  申请人：——

  公开号：US8986650B2

  公开（公告）日：2015-03-24