PAC | CAS 2158322-33-7

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HIT ID:HIT214314831
Cas No:2158322-33-7
常用名:PAC
IUPAC:N-[(1S)-1-{[(1S)-4-(carbamoylamino)-1-[(4-{[4-(1-{4-[2-(2-{2-[2-({4-[(2S,3S)-8-cyano-5-[(2-methoxynaphthalen-1-yl)methyl]-2-methyl-3-[(2S)-2-(methylamino)propanamido]-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carbonyl]phenyl}formamido)ethoxy]ethoxy}-N-methylacetamido)ethoxy]phenyl}-2-phenylbut-1-en-1-yl)phenoxy]methyl}phenyl)carbamoyl]butyl]carbamoyl}-2-methylpropyl]-6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamide
IUPAC:N-[(1S)-1-{[(1S)-4-(carbamoylamino)-1-[(4-{[4-(1-{4-[2-(2-{2-[2-({4-[(2S,3S)-8-cyano-5-[(2-methoxynaphthalen-1-yl)methyl]-2-methyl-3-[(2S)-2-(methylamino)propanamido]-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carbonyl]phenyl}formamido)ethoxy]ethoxy}-N-methylacetamido)ethoxy]phenyl}-2-phenylbut-1-en-1-yl)phenoxy]methyl}phenyl)carbamoyl]butyl]carbamoyl}-2-methylpropyl]-6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamide
InChI key:AAGUYPGVVXJDLD-IIIOYBQMSA-N

分子式:C94H107N13O16
分子量:1674.965
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CCC(=C(c1ccc(OCCN(C)C(=O)COCCOCCNC(=O)c2ccc(cc2)C(=O)N2[C@@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4ccccc34)c3ccc(cc23)C#N)cc1)c1ccc(OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)cc1)c1ccccc1 |w:3.3,c:112|
SMILES:CCC(=C(c1ccc(OCCN(C)C(=O)COCCOCCNC(=O)c2ccc(cc2)C(=O)N2[C@@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4ccccc34)c3ccc(cc23)C#N)cc1)c1ccc(OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)cc1)c1ccccc1 |w:3.3,c:112|

PAC is a chemical conjugate consisting of an ADCs linker and PROTACs linked to an antibody. When PAC is conjugated to an antibody, it exhibits enhanced degradation of estrogen receptor-alpha (ERα) in comparison to PROTAC alone.

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