Name: PROTAC BRD4 Degrader-5
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214321045
Cas No:2409538-70-9
常用名:PROTAC BRD4 Degrader-5
IUPAC:(2S,4R)-1-[(2S)-2-(2-{2-[2-(2-{2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamido}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-{2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamido}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:SLPWRCRRHVRNRM-BEGQQDOQSA-N

分子式:C50H62ClN9O8S2
分子量:1016.67
氢键供体数 (HBD):4
氢键受体数 (HBA):12
LogP:5.208
SMILES:C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)C(C)(C)C)c1ccc(cc1)-c1scnc1C |c:33|
SMILES:C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)C(C)(C)C)c1ccc(cc1)-c1scnc1C |c:33|

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