Name: AcLys-PABC-VC-Aur0101
Rating: 5 (10 reviews)

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HIT ID:HIT212667273
Cas No:1438851-17-2
常用名:AcLys-PABC-VC-Aur0101
IUPAC:{4-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-acetamidohexanamido]-3-methylbutanamido]-5-(carbamoylamino)pentanamido]phenyl}methyl N-(1-{[(1S)-1-{[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-1-methylethyl)carbamate
IUPAC:{4-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-acetamidohexanamido]-3-methylbutanamido]-5-(carbamoylamino)pentanamido]phenyl}methyl N-(1-{[(1S)-1-{[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-1-methylethyl)carbamate
InChI key:CSFABFFIYKWJFE-SDBMIVFWSA-N

分子式:C66H103N13O13S
分子量:1318.69
氢键供体数 (HBD):10
氢键受体数 (HBA):14
LogP:3.2520616
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)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)cc1)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)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)cc1)C(C)C

AcLys-PABC-VC-Aur0101 is a drug-linker conjugate for anti-CXCR4 ADC with potent antitumor activity, comprising the auristatin microtubule inhibitor Aur0101, connected through the cleavable linker AcLys-PABC-VC[1].

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