2-[2-[[2-[[1-[[10-(4-aminobutyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium(3+)

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: 2-[2-[[2-[[1-[[10-(4-aminobutyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium(3+)
• 化学式: C63H84InN13O19S2
• 分子量: 1506.4
• InChiKey: ONJXCGCIKIYAPL-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  -9.01
• 重原子数：
  98
• 可旋转键数：
  30
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  556
• 氢给体数：
  14
• 氢受体数：
  25

ADMET

毒理性

• 在妊娠和哺乳期间的影响

◉ 母乳喂养期间使用总结：本记录中的信息是指将铟In 111五肽酸酯用作诊断剂。对哺乳期母亲的使用建议范围从不需要停止哺乳到在服用100至220 MBq剂量的60小时后。 在某些情况下，使用铟In 111五肽酸酯进行成像后不久，会接着进行使用钇90或镥177化合物选择性照射肿瘤的治疗（肽受体放射性治疗；PRRT）。这些药剂可能对哺乳婴儿造成额外的辐射风险。 担心乳汁中放射性水平的母亲可以要求在医院核医学科进行检测。当放射性水平达到安全水平时，她可以恢复哺乳。已经发布了一种测量乳汁放射性并确定母亲可以安全恢复哺乳时间的方法。 ◉ 对哺乳婴儿的影响：截至修订日期，没有找到相关的已发布信息。 ◉ 对泌乳和母乳的影响：截至修订日期，没有找到相关的已发布信息。

◉ Summary of Use during Lactation:Information in this record refers to the use of indium In 111 pentetreotide as a diagnostic agent. Recommendations for use in breastfeeding mothers range from no withholding of breastfeeding necessary to 60 hours after a dose of 100 to 220 MBq. In some cases, imaging with indium In 111 pentetreotide is followed shortly by a therapy (peptide receptor radiotherapy; PRRT) that uses yttrium 90 or lutetium 177 compounds to selectively irradiate tumors. These agents may pose additional radiation risk to the nursing infant. Mothers concerned about the level of radioactivity in their milk could ask to have it tested at a nuclear medicine facility at their hospital. When the radioactivity is at a safe level, she may resume breastfeeding. A method for measuring milk radioactivity and determining the time when a mother can safely resume breastfeeding has been published. ◉ Effects in Breastfed Infants:Relevant published information was not found as of the revision date. ◉ Effects on Lactation and Breastmilk:Relevant published information was not found as of the revision date.

来源:Drugs and Lactation Database (LactMed)