PROTAC BRD4 Degrader-13 | PROTAC BRD4 Degrader-13 | CAS 2417370-71-7

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HIT ID:HIT214323484
Cas No:2417370-71-7
常用名:PROTAC BRD4 Degrader-13
别名: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
InChI key:SEILIWDWNYTJFI-UOJLPHGUSA-N

分子式:C68H85F2N11O17P2S2
分子量:1492.55
氢键供体数 (HBD):
氢键受体数 (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 that functions as a proteolysis targeting chimera (PROTAC), linking ligands for von Hippel-Lindau and BRD4 proteins. In the context of PC3 prostate cancer cells, this compound effectively degrades the BRD4 protein through conjugation with STEAP1 and CLL1 antibodies. The degradation of BRD4 protein is achieved with remarkable potency, exhibiting a DC 50 of 0.025 nM and 6.0 nM when combined with STEAP1 and CLL1 antibodies, respectively.

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