Name: N3-PEG3-vc-PAB-MMAE
Rating: 5 (10 reviews)

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HIT ID:HIT212668133
Cas No:3046395-46-1
常用名:N3-PEG3-vc-PAB-MMAE
IUPAC:{4-[(2S)-2-[(2S)-2-(3-{2-[2-(2-azidoethoxy)ethoxy]ethoxy}propanamido)-3-methylbutanamido]-5-(carbamoylamino)pentanamido]phenyl}methyl N-[(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]-N-methylcarbamate
IUPAC:{4-[(2S)-2-[(2S)-2-(3-{2-[2-(2-azidoethoxy)ethoxy]ethoxy}propanamido)-3-methylbutanamido]-5-(carbamoylamino)pentanamido]phenyl}methyl N-[(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]-N-methylcarbamate
InChI key:SAGYMPXDZCPKCZ-MKXMLHHLSA-N

分子式:C67H109N13O16
分子量:1352.684
氢键供体数 (HBD):8
氢键受体数 (HBA):17
LogP:3.5272596
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](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCN=[N+]=[N-])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](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCN=[N+]=[N-])C(C)C)cc1)C(C)C

N3-PEG3-vc-PAB-MMAE, a drug-linker conjugate designed for Antibody-Drug Conjugates (ADC), features the integration of monomethyl auristatin E (MMAE), a tubulin inhibitor, via a 3-unit polyethylene glycol (PEG) linker. This compound demonstrates significant antitumor activity.

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