Name: PROTAC ER Degrader-2
Rating: 5 (10 reviews)

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HIT ID:HIT212668252
Cas No:
常用名:PROTAC ER Degrader-2
IUPAC:tert-butyl N-[(1S)-1-{[(3S,4S)-5-(4-{[2-(2-{[(2-{4-[(1Z)-1-[4-({4-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-5-(carbamoylamino)pentanamido]phenyl}methoxy)phenyl]-2-phenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)carbamoyl]methoxy}ethoxy)ethyl]carbamoyl}benzoyl)-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl]carbamoyl}ethyl]-N-methylcarbamate
IUPAC:tert-butyl N-[(1S)-1-{[(3S,4S)-5-(4-{[2-(2-{[(2-{4-[(1Z)-1-[4-({4-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-5-(carbamoylamino)pentanamido]phenyl}methoxy)phenyl]-2-phenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)carbamoyl]methoxy}ethoxy)ethyl]carbamoyl}benzoyl)-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl]carbamoyl}ethyl]-N-methylcarbamate
InChI key:DNJOADSQANNYAY-SCCWQXRBSA-N

分子式:C89H104N12O15
分子量:1581.88
氢键供体数 (HBD):7
氢键受体数 (HBA):16
LogP:9.124244
SMILES:CC\C(=C(\c1ccc(OCCN(C)C(=O)COCCOCCNC(=O)c2ccc(cc2)C(=O)N2[C@@H](C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N(Cc3c(OC)ccc4ccccc34)c3ccc(cc23)C#N)cc1)c1ccc(OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc2)cc1)c1ccccc1
SMILES:CC\C(=C(\c1ccc(OCCN(C)C(=O)COCCOCCNC(=O)c2ccc(cc2)C(=O)N2[C@@H](C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N(Cc3c(OC)ccc4ccccc34)c3ccc(cc23)C#N)cc1)c1ccc(OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc2)cc1)c1ccccc1

PROTAC ER Degrader-2 serves as a synthesis intermediate for the production of PAC, a compound that incorporates the ADCs linker and PROTACs, which are subsequently conjugated to an antibody. PAC, exhibits a greater capability to degrade estrogen receptor-alpha (ERα) compared to PROTAC (without the presence of an antibody)[1].

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