MC-betaglucuronide-MMAE-1 | CAS 1703778-92-0

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HIT ID:HIT214322747
Cas No:1703778-92-0
常用名:MC-betaglucuronide-MMAE-1
IUPAC:(2S,3S,4S,5R,6S)-6-(2-{3-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]propanamido}-4-[({[(1S)-1-{[(1S)-1-{[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl](methyl)carbamoyl}oxy)methyl]phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC:(2S,3S,4S,5R,6S)-6-(2-{3-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]propanamido}-4-[({[(1S)-1-{[(1S)-1-{[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl](methyl)carbamoyl}oxy)methyl]phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI key:SBQIJGOPQUXPJF-CDCONWBCSA-N

分子式:C66H98N8O20
分子量:1323.546
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]1(CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)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)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1 |c:71,@:26|
SMILES:[H][C@]1(CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)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)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1 |c:71,@:26|

MC-betaglucuronide-MMAE-1 is a potent antitumor drug-linker conjugate for antibody-drug conjugates (ADCs), employing MMAE (a tubulin polymerization inhibitor) connected through the cleavable ADC linker MC-betaglucuronide.

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