PROTAC EED degrader-1 | CAS 2639882-72-5 | AnyMole

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HIT212666603

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HIT212666603

HIT ID:HIT212666603
Cas No:2639882-72-5
常用名:PROTAC EED degrader-1
IUPAC:(2S,4R)-1-[(2S)-2-{2-[4-(2-{3-[5-(5-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)-6-methylpyridin-2-yl]propanamido}ethoxy)phenoxy]acetamido}-3,3-dimethylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide
IUPAC:(2S,4R)-1-[(2S)-2-{2-[4-(2-{3-[5-(5-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)-6-methylpyridin-2-yl]propanamido}ethoxy)phenoxy]acetamido}-3,3-dimethylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide
InChI key:FSFJUWLIBSALJI-FENRPDQVSA-N

分子式:C55H60FN11O8S
分子量:1054.21
氢键供体数 (HBD):5
氢键受体数 (HBA):14
LogP:2.2981422
SMILES:Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COc2ccc(OCCNC(=O)CCc3ccc(c(C)n3)-c3cnc(NCc4c5CCOc5ccc4F)n4cnnc34)cc2)C(C)(C)C)cc1
SMILES:Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COc2ccc(OCCNC(=O)CCc3ccc(c(C)n3)-c3cnc(NCc4c5CCOc5ccc4F)n4cnnc34)cc2)C(C)(C)C)cc1

PROTAC EED degrader-1, a PROTAC targeting EED (pKD = 9.02), is an inhibitor of polycomb repressive complex 2 (PRC2) with a pIC50 of 8.17.

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