Name: (S)-GNE-987
Rating: 5 (10 reviews)

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HIT ID:HIT212670291
Cas No:
常用名:(S)-GNE-987
IUPAC:(2S,4S)-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-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide
IUPAC:(2S,4S)-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-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide
InChI key:VTPSYVSGGUUAFN-UBCXKQDMSA-N

分子式:C56H67F2N9O8S2
分子量:1096.32
氢键供体数 (HBD):5
氢键受体数 (HBA):11
LogP:4.7431335
SMILES:Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)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)cc1
SMILES:Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)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)cc1

(S)-GNE-987 binds to the BRD4 BD1(IC50=4 nM) and BD2 (3.9 nM) bromodomains and can be used to design PROTAC-Antibody Conjugate (PAC).

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