[4-carboxymethyl-7-(2-(carboxymethylamino)-3-{4-[4-(3,7,12-trihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoylamino]-phenyl}-propyl)-[1,4,7]triazonan-1-yl]-acetic acid | 1029127-65-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: [4-carboxymethyl-7-(2-(carboxymethylamino)-3-{4-[4-(3,7,12-trihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoylamino]-phenyl}-propyl)-[1,4,7]triazonan-1-yl]-acetic acid
• 英文别名: CA-NE3TA；2-[[1-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-3-[4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]phenyl]propan-2-yl]amino]acetic acid
• CAS: 1029127-65-8
• 化学式: C₄₅H₇₁N₅O₁₀
• 分子量: 842.086
• InChiKey: BOMQBRCGZRWMIY-BRXKAXKLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.4
• 重原子数：
  60
• 可旋转键数：
  16
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  223
• 氢给体数：
  8
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  di-tert-butyl 2,2'-(7-(2-((2-(tert-butoxy)-2-oxoethyl)amino)-3-(4-((R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)phenyl)propyl)-1,4,7-triazonane-1,4-diyl)diacetate 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 生成 [4-carboxymethyl-7-(2-(carboxymethylamino)-3-{4-[4-(3,7,12-trihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoylamino]-phenyl}-propyl)-[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

文献信息

• A novel cholic acid-based contrast enhancement agent for targeted MRI
  作者：Hyun-Soon Chong、Hyun A. Song、Sooyoun Lim、Keith Macrenaris、Xiang Ma、Haisung Lee、Phuong Bui、Thomas Meade

  DOI：10.1016/j.bmcl.2008.01.044

  日期：2008.4

  The novel Gd(III) complexes of heptadentate ligands NE3TA and NE3TA-Bn were prepared, and their relaxivities were measured and favorably compared to the commercially available MRI contrast enhancement agent Gd(DOTA). NE3TA was conjugated with cholic acid (CA) to produce CA-NE3TA. TEM images of Gd(CA-NE3TA) indicate that the complex self-assembles forming nano-sized micelles and displays an over threefold increased relaxivity compared to Gd(DOTA). The new cholic acid-conjugated nanoparticle MR contrast enhancement agent, Gd(CA-NE3TA) possesses great promise for use in targeted MRI. (C) 2008 Published by Elsevier Ltd.