Name: PROTAC BRD4 degrader for PAC-1
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HIT ID:HIT212668249
Cas No:2417370-39-7
Common Name:PROTAC BRD4 degrader for PAC-1
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),2,4,6,10,13(17)-hexaen-5-yl]formamido}undecanamido)-3,3-dimethylbutanoyl]-4-({[2-(methanesulfonylsulfanyl)-2-methylpropoxy]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),2,4,6,10,13(17)-hexaen-5-yl]formamido}undecanamido)-3,3-dimethylbutanoyl]-4-({[2-(methanesulfonylsulfanyl)-2-methylpropoxy]carbonyl}oxy)-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide
InChIKey:SCOQCGGMHFUNNF-FDTYQFAOSA-N

Molecular Formula:C62H77F2N9O12S4
Molecular Weight:1306.59
Hydrogen Bond Donor (HBD):4
Hydrogen Bond Acceptor (HBA):14
LogP:6.1900597
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)OC(=O)OCC(C)(C)SS(C)(=O)=O)cc1
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)OC(=O)OCC(C)(C)SS(C)(=O)=O)cc1

PROTAC BRD4 degrader for PAC-1 (compound 5) is a chimeric BET degrader GNE-987 conjugated with a disulfide-containing linker^[1]. This PROTAC-linker conjugate specifically targets and degrades BRD4, enabling selective proteolysis of PAC-1.

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