tert-butyl 2-{[(4-aminophenyl)methyl](2-{4,7-bis[2-(tert-butoxy)-2-oxoethyl]-1,4,7-triazonan-1-yl}ethyl)amino}acetate | 1258946-38-1

• 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 2-{[(4-aminophenyl)methyl](2-{4,7-bis[2-(tert-butoxy)-2-oxoethyl]-1,4,7-triazonan-1-yl}ethyl)amino}acetate
• 英文别名: tert-butyl 2-[4-[2-[(4-aminophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate
• CAS: 1258946-38-1
• 化学式: C₃₃H₅₇N₅O₆
• 分子量: 619.845
• InChiKey: WFCGSJJFTCZMNF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  44
• 可旋转键数：
  17
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  118
• 氢给体数：
  1
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  tert-butyl 2-{[(4-aminophenyl)methyl](2-{4,7-bis[2-(tert-butoxy)-2-oxoethyl]-1,4,7-triazonan-1-yl}ethyl)amino}acetate 在 盐酸 、 三乙胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 水 为溶剂， 反应 68.0h， 生成 2-({2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]ethyl}[(4-{4-[(2S,5R,7R, 14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,7.0^11,15]heptadecan-14-yl]pentanamido}phenyl)methyl]amino)acetic acid
  参考文献：
  名称：

  Novel 64Cu-radiolabeled bile acid conjugates for targeted PET imaging

  摘要：

  A promising bifunctional chelate (N-NE3TA) was conjugated to bile acids, cholic acid (CA), deoxycholic acid (DCA), and chenodeoxycholic acid (CDCA) as tumor targeting vectors. Bile acid conjugates of N-NE3TA (CA-N-NE3TA, DCA-N-NE3TA, and CDCA-N-NE3TA) were comparatively evaluated for complexation with Cu-64, an imaging probe for positron emission tomography (PET). N-NE3TA-bile acid conjugates were evaluated for radiolabeling kinetics with Cu-64, and the corresponding Cu-64-radiolabeled conjugates were screened for complex stability in human serum and EDTA solution. The NE3TA-bile acid conjugates instantly bound to Cu-64 with excellent radiolabeling efficiency at room temperature. All NE3TA-bile acid conjugates radiolabeled with Cu-64 remained inert in human serum for 2 days without releasing a considerable amount of the radioactivity. The Cu-64-radiolabeled complexes were further challenged by EDTA in a 100-fold molar excess. Bile acid-N-NE3TA conjugates radiolabeled with Cu-64 were quite stable with a minimal transfer of Cu-64 to EDTA at 4 h time point. The in vitro data indicate that the bile acid-N-NE3TA conjugates deserve further biological evaluation for Cu-64-based targeted PET imaging applications. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2015.01.008
• 作为产物：
  描述：

  2-(p-Nitrobenzylidenamino)ethanol 在 sodium tetrahydroborate 、 草酰氯 、 palladium 10% on activated carbon 、 氢气 、 三乙酰氧基硼氢化钠 、 potassium carbonate 、 二甲基亚砜 作用下， 以 乙醇 、 二氯甲烷 、 1,2-二氯乙烷 、 乙腈 为溶剂， 反应 78.2h， 生成 tert-butyl 2-{[(4-aminophenyl)methyl](2-{4,7-bis[2-(tert-butoxy)-2-oxoethyl]-1,4,7-triazonan-1-yl}ethyl)amino}acetate
  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

• 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。
• 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
• 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：US09115094B2

  公开（公告）日：2015-08-25

  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。