Name: MC-(β-Ala)-PABC-(β-D-GlcUA)-amide-PEG1-CH2-CC-885
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HIT ID:HIT218849172
Cas No:2722697-86-9
Common Name:MC-(β-Ala)-PABC-(β-D-GlcUA)-amide-PEG1-CH2-CC-885
Common Name:MC-(β-Ala)-PABC-(β-D-GlcUA)-amide-PEG1-CH2-CC-885
IUPAC:(2S,3S,4S,5R,6S)-6-{4-[({[2-(2-{2-chloro-4-[({[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl]methyl}carbamoyl)amino]phenyl}ethoxy)ethyl](methyl)carbamoyl}oxy)methyl]-2-{3-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]propanamido}phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC:(2S,3S,4S,5R,6S)-6-{4-[({[2-(2-{2-chloro-4-[({[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl]methyl}carbamoyl)amino]phenyl}ethoxy)ethyl](methyl)carbamoyl}oxy)methyl]-2-{3-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]propanamido}phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChIKey:IEQQCGVFKLWLMM-KOBFHXARSA-N

Molecular Formula:C53H61ClN8O18
Molecular Weight:1133.56
Hydrogen Bond Donor (HBD):
Hydrogen Bond Acceptor (HBA):
LogP:
SMILES:CN(CCOCCc1ccc(NC(=O)NCc2ccc3C(=O)N(Cc3c2)C2CCC(=O)NC2=O)cc1Cl)C(=O)OCc1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c(NC(=O)CCNC(=O)CCCCCN2C(=O)C=CC2=O)c1
SMILES:CN(CCOCCc1ccc(NC(=O)NCc2ccc3C(=O)N(Cc3c2)C2CCC(=O)NC2=O)cc1Cl)C(=O)OCc1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c(NC(=O)CCNC(=O)CCCCCN2C(=O)C=CC2=O)c1

MC-(β-Ala)-PABC-(β-D-GlcUA)-amide-PEG1-CH2-CC-885 (Comp Ie) serves as a neodegrader conjugate instrumental in the synthesis of antibody neoDegrader conjugate (AnDC) ^[1].

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