Name: Mal-VC-PAB-DMEA-PNU-159682
Rating: 5 (10 reviews)

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HIT ID:HIT219250761
Cas No:1178887-17-6
常用名:Mal-VC-PAB-DMEA-PNU-159682
别名:SET0568, Mal-VC-PAB-DMEA-PNU-159682
IUPAC:{4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]pentanamido]phenyl}methyl N-methyl-N-{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}carbamate
IUPAC:{4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]pentanamido]phenyl}methyl N-methyl-N-{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}carbamate
InChI key:OQQPNXLDOPUUFF-HNTVWVLESA-N

分子式:C66H83N9O22
分子量:1354.431
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](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
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](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1

Mal-VC-PAB-DMEA-PNU-159682 是一种结合于 ADC 的药物-连接体结合物，通过溶酶体可裂解的二肽 Mc-VC-PAB 将抗拓扑异构酶 II 抑制剂 PNU-159682 进行连接，展现出强效的抗肿瘤活性。该化合物可用于合成 Anti-CD22-NMS249。

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