Mal-Val-Ala-amide-(3)PEA-PNU-159682 | CAS 2682939-56-4

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HIT ID:HIT219600919
Cas No:2682939-56-4
常用名:Mal-Val-Ala-amide-(3)PEA-PNU-159682
常用名:Mal-Val-Ala-amide-(3)PEA-PNU-159682
IUPAC:(2S,4S)-N-(2-{3-[(2S)-2-[(2S)-2-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetamido]-3-methylbutanamido]propanamido]phenyl}ethyl)-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-hexahydrotetracene-2-carboxamide
IUPAC:(2S,4S)-N-(2-{3-[(2S)-2-[(2S)-2-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetamido]-3-methylbutanamido]propanamido]phenyl}ethyl)-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-hexahydrotetracene-2-carboxamide
InChI key:RNYLQUQBGYHIBJ-OGIZWLKASA-N

分子式:C53H60N6O17
分子量:1053.088
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)NCCc1cccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN2C(=O)C=CC2=O)C(C)C)c1
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)NCCc1cccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN2C(=O)C=CC2=O)C(C)C)c1

Mal-Val-Ala-amide-(3)PEA-PNU-159682 是由 ADC linker (Mal-Val-Ala-amide-(3)PEA) 和 ADC 细胞毒素 PNU-159682 组成的ADC 药物连接体偶联物 (Drug-Linker Conjugates for ADC)，展现出抗肿瘤活性。

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