Name: PROTAC BRD4 Degrader-13
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HIT ID:HIT214323484
Cas No:2417370-71-7
Common Name:PROTAC BRD4 Degrader-13
alias:PROTAC BRD4 Degrader-13
IUPAC:{[(3R,5S)-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]-5-({[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}carbamoyl)pyrrolidin-3-yl]oxy}[({2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]ethoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
IUPAC:{[(3R,5S)-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]-5-({[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}carbamoyl)pyrrolidin-3-yl]oxy}[({2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]ethoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
InChIKey:SEILIWDWNYTJFI-UOJLPHGUSA-N

Molecular Formula:C68H85F2N11O17P2S2
Molecular Weight:1492.55
Hydrogen Bond Donor (HBD):
Hydrogen Bond Acceptor (HBA):
LogP:
SMILES:Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)c2cc3N(Cc4c[nH]c5c4c(cn(C)c5=O)-c3cc2CS(C)(=O)=O)c2ncc(F)cc2F)C(C)(C)C)OP(O)(=O)OP(O)(=O)OCCNC(=O)CCCCCN2C(=O)C=CC2=O)cc1 |c:103|
SMILES:Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)c2cc3N(Cc4c[nH]c5c4c(cn(C)c5=O)-c3cc2CS(C)(=O)=O)c2ncc(F)cc2F)C(C)(C)C)OP(O)(=O)OP(O)(=O)OCCNC(=O)CCCCCN2C(=O)C=CC2=O)cc1 |c:103|

PROTAC BRD4 Degrader-13 (compound 9d) is a bioactive compound functioning as a proteolysis targeting chimera (PROTAC) by linking ligands for von Hippel-Lindau and BRD4 proteins. In PC3 prostate cancer cells, it effectively degrades the BRD4 protein through conjugation with STEAP1 and CLL1 antibodies, exhibiting a DC₅₀ of 0.025 nM and 6.0 nM, respectively.

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