Mal-PEG4-VC-PAB-DMEA-PNU-159682 | CAS 2259318-52-8

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HIT ID:HIT212667964
Cas No:2259318-52-8
常用名:Mal-PEG4-VC-PAB-DMEA-PNU-159682
IUPAC:{4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-{1-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]-3,6,9,12-tetraoxapentadecan-15-amido}-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-{1-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]-3,6,9,12-tetraoxapentadecan-15-amido}-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:GIXBUAYRIIAYTE-QIBFXJAHSA-N

分子式:C74H98N10O27
分子量:1559.641
氢键供体数 (HBD):9
氢键受体数 (HBA):26
LogP:1.7528602
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)CCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(C)C)cc1 |c:113|
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)CCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(C)C)cc1 |c:113|

Mal-PEG4-VC-PAB-DMEA-PNU-159682 is a drug-linker conjugate designed for antibody-drug conjugate (ADC) therapy. It combines the ADC linker, Mal-PEG4-VC-PAB, with the potent ADC cytotoxin, DMEA-PNU-159682. The cytotoxin, DMEA-PNU-159682, is derived from metabolites of nemorubicin (MMDX) found in liver microsomes, as well as the ADC cytotoxin PNU-159682[1].

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