DBCO-PEG4-VC-PAB-DMEA-PNU-159682 | CAS 2259318-56-2

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HIT ID:HIT212667610
Cas No:2259318-56-2
常用名:DBCO-PEG4-VC-PAB-DMEA-PNU-159682
常用名:DBCO-PEG4-VC-PAB-DMEA-PNU-159682
IUPAC:{4-[(2S)-2-[(2S)-2-{1-[(3-{2-azatricyclo[10.4.0.0^{4,9}]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}-3-oxopropyl)carbamoyl]-3,6,9,12-tetraoxapentadecan-15-amido}-3-methylbutanamido]-5-(carbamoylamino)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)-2-[(2S)-2-{1-[(3-{2-azatricyclo[10.4.0.0^{4,9}]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}-3-oxopropyl)carbamoyl]-3,6,9,12-tetraoxapentadecan-15-amido}-3-methylbutanamido]-5-(carbamoylamino)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:MCDUSHLYGKRCLV-LSKFORQBSA-N

分子式:C86H106N10O26
分子量:1695.838
氢键供体数 (HBD):9
氢键受体数 (HBA):25
LogP:5.2222724
SMILES:[H][C@]12C[C@]([H])(O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)COC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)NCCC(=O)N4Cc5ccccc5C#Cc5ccccc45)C(C)C)cc3)O[C@@H](C)[C@@]1([H])O[C@]1([H])[C@@H](OC)OCCN21
SMILES:[H][C@]12C[C@]([H])(O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)COC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)NCCC(=O)N4Cc5ccccc5C#Cc5ccccc45)C(C)C)cc3)O[C@@H](C)[C@@]1([H])O[C@]1([H])[C@@H](OC)OCCN21

DBCO-PEG4-VC-PAB-DMEA-PNU-159682, a drug-linker conjugate for antibody-drug conjugates (ADC), comprises the ADC linker DBCO-PEG4-VC-PAB and the potent ADC cytotoxin DMEA-PNU-159682. The cytotoxin includes metabolites of nemorubicin (MMDX) from liver microsomes and the ADC cytotoxin PNU-159682[1].

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