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 | 1041634-48-3

• 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 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
• CAS: 1041634-48-3
• 化学式: C₃₉H₆₇N₅O₈
• 分子量: 733.99
• InChiKey: BJYLVZKVBNOLKR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  52
• 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：
  144
• 氢给体数：
  1
• 氢受体数：
  13

反应信息

• 作为反应物：
  描述：

  (R)-3-[4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoyl]-thiazolidin-2-one 、 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 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 72.0h， 以21%的产率得到tert-butyl[4-(2-(bis-carboxymethyl-amino)-3-{4-[4-(3,7,12-trihydroxy-10,13-dimethylhexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoylamino]-phenyl}-propyl)-7-carboxymethyl-[1,4,7]triazonan-1-yl]-acetic acid
  参考文献：
  名称：

  Bile acid-based polyaminocarboxylate conjugates as targeted antitumor agents

  摘要：

  含有 NE3TA（一种潜在的铁螯合剂）的胆汁酸-多胺羧酸共轭物在 HeLa 和 HT29 结肠癌细胞中都显示出显著的细胞毒性，而附着有机荧光团的胆酸-NE3TA 被证明能进入 HT29 癌细胞。

  DOI：

  10.1039/b823000e
• 作为产物：
  描述：

  1,4,7-triazacyclononane trihydrochloride 在 盐酸 、 palladium 10% on activated carbon 、 氢气 、 N,N-二异丙基乙胺 、 sodium iodide 作用下， 以 1,4-二氧六环 、 甲醇 、 氯仿 、 1,2-二氯乙烷 、 N,N-二甲基甲酰胺 为溶剂， 70.0 ℃ 、101.33 kPa 条件下， 反应 174.17h， 生成 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

文献信息

• Improved ¹⁸F Labeling of Peptides with a Fluoride-Aluminum-Chelate Complex
  作者：William J. McBride、Christopher A. D’Souza、Robert M. Sharkey、Habibe Karacay、Edmund A. Rossi、Chien-Hsing Chang、David M. Goldenberg

  DOI：10.1021/bc100137x

  日期：2010.7.21

  We reported previously the feasibility to radiolabel peptides with fluorine-18 (F-18) using a rapid one-pot method that first mixes F-18(-) with Al3+ and then binds the ((AlF)-F-18)(24) complex to a NOTA ligand on the peptide. In this report, we examined several new NOTA ligands and determined how temperature, reaction time, and reagent concentration affected the radiolabeling yield. Four structural variations of the NOTA ligand had isolated radiolabeling yields ranging from 5.8% to 87% under similar reaction conditions. All of the (AlF)-F-18 NOTA complexes were stable in vitro in human serum, and those that were tested in vivo also were stable. The radiolabeling reactions were performed at 100 C, and the peptides could be labeled in as little as 5 mm. The IMP467 peptide could be labeled up to 115 GBq/mu mol (3100 Ci/mmol), with a total reaction and purification time of 30 min without chromatographic purification.
• 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
• US8153100B2
  申请人：——

  公开号：US8153100B2

  公开（公告）日：2012-04-10