Name: Acetylene-linker-Val-Cit-PABC-MMAE
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HIT ID:HIT212667269
Cas No:1411977-95-1
常用名:Acetylene-linker-Val-Cit-PABC-MMAE
常用名:Acetylene-linker-Val-Cit-PABC-MMAE
别名:LCB14-0602
IUPAC:{4-[(2S)-5-(carbamoylamino)-2-[(2S)-3-methyl-2-(2-{2-[2-(prop-2-yn-1-yloxy)ethoxy]ethoxy}acetamido)butanamido]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)-5-(carbamoylamino)-2-[(2S)-3-methyl-2-(2-{2-[2-(prop-2-yn-1-yloxy)ethoxy]ethoxy}acetamido)butanamido]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:HJNJEHBZUVWTEJ-MKXMLHHLSA-N

分子式:C67H106N10O16
分子量:1307.639
氢键供体数 (HBD):8
氢键受体数 (HBA):15
LogP:3.3880875
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)COCCOCCOCC#C)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)COCCOCCOCC#C)C(C)C)cc1)C(C)C

Acetylene-linker-Val-Cit-PABC-MMAE (LCB14-0602) is a drug-linker conjugate for antibody-drug conjugates (ADCs) that combines the ADC linker (Acetylene-linker-Val-Cit-PABC) with the potent tubulin inhibitor MMAE.

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