Name: Mal-Val-Ala-PAB(C2-glucuronic acid)-DMEA-PNU-159682
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结构编辑

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HIT ID:HIT219600654
Cas No:2682939-53-1
常用名:Mal-Val-Ala-PAB(C2-glucuronic acid)-DMEA-PNU-159682
常用名:Mal-Val-Ala-PAB(C2-glucuronic acid)-DMEA-PNU-159682
IUPAC:(2S,3S,4R,5R,6S)-6-(2-{5-[(2S)-2-[(2S)-2-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetamido]-3-methylbutanamido]propanamido]-2-({[methyl({2-[methyl({2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-{[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.0^{2,7}]tridecan-4-yl]oxy}-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethoxy}carbonyl)amino]ethyl})carbamoyl]oxy}methyl)phenyl}ethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC:(2S,3S,4R,5R,6S)-6-(2-{5-[(2S)-2-[(2S)-2-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetamido]-3-methylbutanamido]propanamido]-2-({[methyl({2-[methyl({2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-{[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.0^{2,7}]tridecan-4-yl]oxy}-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethoxy}carbonyl)amino]ethyl})carbamoyl]oxy}methyl)phenyl}ethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI key:JBUOPLFZGFIWNV-MGFWFOFASA-N

分子式:C67H81N7O27
分子量:1416.407
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12O[C@]3([H])[C@H](C)O[C@H](C[C@]3([H])N1CCO[C@@H]2OC)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(OC)c4C(=O)c3c(O)c12)C(=O)COC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN2C(=O)C=CC2=O)C(C)C)cc1CC[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
SMILES:[H][C@]12O[C@]3([H])[C@H](C)O[C@H](C[C@]3([H])N1CCO[C@@H]2OC)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(OC)c4C(=O)c3c(O)c12)C(=O)COC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN2C(=O)C=CC2=O)C(C)C)cc1CC[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

Mal-Val-Ala-PAB(C2-glucuronic acid)-DMEA-PNU-159682 是一种用于ADC的活性分子-偶联物，其结构包括可裂解的Val-Ala linker和高效的ADC细胞毒素PNU-159682。

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