AmPEG6C2-Aur0131 | CAS 1650569-94-0

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HIT ID:HIT212667335
Cas No:1650569-94-0
常用名:AmPEG6C2-Aur0131
IUPAC:(2S)-2-[(2R)-2-[(R)-[(2S)-1-[(3R,4S,5S)-4-[(2S)-2-{[(2S)-1-(1-amino-3,6,9,12,15,18-hexaoxahenicosanoyl)-2-methylpyrrolidin-2-yl]formamido}-N,3-dimethylbutanamido]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl](methoxy)methyl]propanamido]-3-phenylpropanoic acid
IUPAC:(2S)-2-[(2R)-2-[(R)-[(2S)-1-[(3R,4S,5S)-4-[(2S)-2-{[(2S)-1-(1-amino-3,6,9,12,15,18-hexaoxahenicosanoyl)-2-methylpyrrolidin-2-yl]formamido}-N,3-dimethylbutanamido]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl](methoxy)methyl]propanamido]-3-phenylpropanoic acid
InChI key:JKVBOSLOHJCKQR-NOWWAFAQSA-N

分子式:C54H92N6O15
分子量:1065.357
氢键供体数 (HBD):4
氢键受体数 (HBA):16
LogP:-0.32312107
SMILES:CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@]1(C)CCCN1C(=O)CCOCCOCCOCCOCCOCCOCCN)C(C)C
SMILES:CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@]1(C)CCCN1C(=O)CCOCCOCCOCCOCCOCCOCCN)C(C)C

AmPEG6C2-Aur0131 is a drug-linker conjugate designed for anti-CXCR4 ADC applications, showcasing potent antitumor activity. It incorporates Aur0131, an auristatin-based microtubule inhibitor, connected through the non-cleavable AmPEG6C2 linker.

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