Name: PROTAC ER Degrader-4
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212666605
Cas No:2361114-15-8
常用名:PROTAC ER Degrader-4
IUPAC:(2S,4R)-1-[(2S)-2-(2-{2-[2-(2-{3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenoxy}ethoxy)ethoxy]ethoxy}acetamido)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
IUPAC:(2S,4R)-1-[(2S)-2-(2-{2-[2-(2-{3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenoxy}ethoxy)ethoxy]ethoxy}acetamido)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
InChI key:WNWBHGDKGOSOKU-QIINAUKOSA-N

分子式:C53H67F3N6O8S
分子量:1005.21
氢键供体数 (HBD):4
氢键受体数 (HBA):10
LogP:5.846342
SMILES:C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCOCCOCCOc1cc(F)c([C@H]2N(CC(C)(C)F)[C@H](C)Cc3c2[nH]c2ccccc32)c(F)c1)C(C)(C)C)c1ccc(cc1)-c1scnc1C
SMILES:C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCOCCOCCOc1cc(F)c([C@H]2N(CC(C)(C)F)[C@H](C)Cc3c2[nH]c2ccccc32)c(F)c1)C(C)(C)C)c1ccc(cc1)-c1scnc1C

PROTAC ER Degrader-4 is a PROTAC degrader of the estrogen receptor (ER) with an IC50 of 0.8 nM.

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