Name: PROTAC BRD4 Degrader-12
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HIT ID:HIT214983362
Cas No:2417370-90-0
Common Name:PROTAC BRD4 Degrader-12
IUPAC:(2S,4R)-1-[(2S)-2-(11-{[8-(3,5-difluoropyridin-2-yl)-4-(methanesulfonylmethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-5-yl]formamido}undecanamido)-3,3-dimethylbutanoyl]-4-[({[3-(methanesulfonylsulfanyl)butan-2-yl]oxy}carbonyl)oxy]-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide
IUPAC:(2S,4R)-1-[(2S)-2-(11-{[8-(3,5-difluoropyridin-2-yl)-4-(methanesulfonylmethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-5-yl]formamido}undecanamido)-3,3-dimethylbutanoyl]-4-[({[3-(methanesulfonylsulfanyl)butan-2-yl]oxy}carbonyl)oxy]-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide
InChIKey:RTGMFKZUBIYNLA-TXWUOVCNSA-N

Molecular Formula:C62H77F2N9O12S4
Molecular Weight:1306.59
Hydrogen Bond Donor (HBD):
Hydrogen Bond Acceptor (HBA):
LogP:
SMILES:CC(OC(=O)O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)c1cc2N(Cc3c[nH]c4c3c(cn(C)c4=O)-c2cc1CS(C)(=O)=O)c1ncc(F)cc1F)C(C)(C)C)C(=O)NCc1ccc(cc1)-c1scnc1C)C(C)SS(C)(=O)=O
SMILES:CC(OC(=O)O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)c1cc2N(Cc3c[nH]c4c3c(cn(C)c4=O)-c2cc1CS(C)(=O)=O)c1ncc(F)cc1F)C(C)(C)C)C(=O)NCc1ccc(cc1)-c1scnc1C)C(C)SS(C)(=O)=O

PROTAC BRD4 Degrader-12 (compound 9c) is a PROTAC that links von Hippel-Lindau and BRD4 ligands. When conjugated with STEAP1 and CLL1 antibodies, this compound effectively degrades BRD4 protein in PC3 prostate cancer cells, demonstrating potent activity with DC₅₀ values of 0.39 nM and 0.24 nM, respectively ^[1].

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