β-Glucuronide-dPBD-PEG5-NH2 | CAS 2246363-68-6

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HIT ID:HIT217586447
Cas No:2246363-68-6
常用名:β-Glucuronide-dPBD-PEG5-NH2
IUPAC:(2S,3S,4S,5R,6S)-6-(2-{[17-(aminooxy)-3,6,9,12,15-pentaoxaheptadecan-1-yl]carbamoyl}-4-{[(7S)-12-[(5-{[(7S)-9-{[(4-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3-[(2-methoxyethyl)carbamoyl]phenyl)methoxy]carbonyl}-8-hydroxy-13-methoxy-5-methylidene-2-oxo-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),11,13-trien-12-yl]oxy}pentyl)oxy]-8-hydroxy-13-methoxy-5-methylidene-2-oxo-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),11,13-triene-9-carbonyloxy]methyl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC:(2S,3S,4S,5R,6S)-6-(2-{[17-(aminooxy)-3,6,9,12,15-pentaoxaheptadecan-1-yl]carbamoyl}-4-{[(7S)-12-[(5-{[(7S)-9-{[(4-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3-[(2-methoxyethyl)carbamoyl]phenyl)methoxy]carbonyl}-8-hydroxy-13-methoxy-5-methylidene-2-oxo-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),11,13-trien-12-yl]oxy}pentyl)oxy]-8-hydroxy-13-methoxy-5-methylidene-2-oxo-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),11,13-triene-9-carbonyloxy]methyl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI key:MUVJFUNVXJZTIV-FUSZXKDTSA-N

分子式:C78H101N7O35
分子量:1696.68
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CC(=C)CN1C(=O)c1cc(OC)c(OCCCCCOc3cc4N(C(O)[C@]5([H])CC(=C)CN5C(=O)c4cc3OC)C(=O)OCc3ccc(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)c(c3)C(=O)NCCOCCOCCOCCOCCOCCON)cc1N(C2O)C(=O)OCc1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c(c1)C(=O)NCCOC
SMILES:[H][C@@]12CC(=C)CN1C(=O)c1cc(OC)c(OCCCCCOc3cc4N(C(O)[C@]5([H])CC(=C)CN5C(=O)c4cc3OC)C(=O)OCc3ccc(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)c(c3)C(=O)NCCOCCOCCOCCOCCOCCON)cc1N(C2O)C(=O)OCc1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c(c1)C(=O)NCCOC

β-Glucuronide-dPBD-PEG5-NH2 是由 β-葡糖苷酸与 pyrrolobenzodiazepine 通过二聚体形成方式连接，并能与异戊二烯化抗体结合形成抗体-活性分子偶联物 (ADC) cIRCR201-dPBD 的化合物。其所含β-葡糖苷酸键为一种可降解 (cleavable) 的 ADC Linker，作为 cIRCR201-dPBD 的前体能有效减少副作用。此外，β-Glucuronide-dPBD-PEG5-NH2 还具备诱导细胞凋亡 (apoptosis) 和阻滞细胞周期的能力，显示出抗肿瘤活性。

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