2,2',2''-(10-(2-(bis(carboxymethyl)amino)-5-(4-isothiocyanatophenyl)pentyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic Acid | 1258945-77-5

• 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: 2,2',2''-(10-(2-(bis(carboxymethyl)amino)-5-(4-isothiocyanatophenyl)pentyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic Acid
• 英文别名: 2,2',2"-(10-(2-(bis(carboxymethyl)amino)-5-(4-isothiocyanatophenyl)pentyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid；2-[4-[2-[Bis(carboxymethyl)amino]-5-(4-isothiocyanatophenyl)pentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid；2-[4-[2-[bis(carboxymethyl)amino]-5-(4-isothiocyanatophenyl)pentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• CAS: 1258945-77-5
• 化学式: C₃₀H₄₄N₆O₁₀S
• 分子量: 680.78
• InChiKey: KGPNJYDVICRYGH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -9.1
• 重原子数：
  47
• 可旋转键数：
  18
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  247
• 氢给体数：
  5
• 氢受体数：
  17

反应信息

• 作为产物：
  描述：

  轮环藤宁 在 盐酸 、 palladium 10% on activated carbon 、 氢气 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 氯仿 、 水 、 乙腈 为溶剂， 反应 733.8h， 生成 2,2',2''-(10-(2-(bis(carboxymethyl)amino)-5-(4-isothiocyanatophenyl)pentyl)-1,4,7,10-tetraazacyclododecane-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

文献信息

• MACROCYCLIC COMPLEXES OF ALPHA-EMITTING RADIONUCLIDES AND THEIR USE IN TARGETED RADIOTHERAPY OF CANCER
  申请人：Cornell University

  公开号：US20200157087A1

  公开（公告）日：2020-05-21

  The present technology provides compounds as well as compositions including such compounds useful in targeted radiotherapy of cancer and/or mammalian tissue overexpressing prostate specific membrane antigen (“PSMA”) where the compounds are represented by the following: or a pharmaceutically acceptable salt thereof, or a pharmaceutically acceptable salt thereof, or a pharmaceutically acceptable salt thereof, wherein M 1 is independently at each occurrence an alpha-emitting radionuclide. Equivalents of such compounds are also disclosed.

  当前技术提供了化合物以及包括这些化合物的组合物，这些化合物在针对过表达前列腺特异性膜抗原（“PSMA”）的癌症和/或哺乳动物组织的靶向放射治疗中有用，其中这些化合物由以下表示：或其药用可接受盐，或其药用可接受盐，或其药用可接受盐，其中M1在每次出现时独立地是一个α放射性核素。还披露了这些化合物的等效物。
• 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。
• Trifunctional constructs with tunable pharmacokinetics useful in imaging and anti-tumor therapies
  申请人：Cornell University

  公开号：US10806806B2

  公开（公告）日：2020-10-20

  The present technology provides compounds, as well as compositions including such compounds, useful for imaging and/or treatment of a glioma, a breast cancer, an adrenal cortical cancer, a cervical carcinoma, a vulvar carcinoma, an endometrial carcinoma, a primary ovarian carcinoma, a metastatic ovarian carcinoma, a non-small cell lung cancer, a small cell lung cancer, a bladder cancer, a colon cancer, a primary, gastric adenocarcinoma, a primary colorectal adenocarcinoma, a renal cell carcinoma, and/or a prostate cancer.

  本技术提供了可用于胶质瘤、乳腺癌、肾上腺皮质癌、宫颈癌、外阴癌、子宫内膜癌、原发性卵巢癌、转移性卵巢癌、非小细胞肺癌、小细胞肺癌、膀胱癌、结肠癌、原发性胃腺癌的成像和/或治疗的化合物以及包括此类化合物的组合物、 原发性卵巢癌、转移性卵巢癌、非小细胞肺癌、小细胞肺癌、膀胱癌、结肠癌、原发性胃腺癌、原发性结直肠腺癌、肾细胞癌和/或前列腺癌。
• 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.
• TRIFUNCTIONAL CONSTRUCTS WITH TUNABLE PHARMACOKINETICS USEFUL IN IMAGING AND ANTI-TUMOR THERAPIES
  申请人：Cornell University

  公开号：EP3609541A1

  公开（公告）日：2020-02-19