Name: SIAIS178
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212670401
Cas No:2376047-73-1
常用名:SIAIS178
别名:SIAI S178
IUPAC:N-(2-chloro-6-methylphenyl)-2-({6-[4-(7-{[(2S)-1-[(2S,4R)-4-hydroxy-2-({[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}carbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}heptanoyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide
IUPAC:N-(2-chloro-6-methylphenyl)-2-({6-[4-(7-{[(2S)-1-[(2S,4R)-4-hydroxy-2-({[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}carbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}heptanoyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide
InChI key:YGQREOJIRFCRKQ-ZIBKGDFVSA-N

分子式:C50H62ClN11O6S2
分子量:1012.69
氢键供体数 (HBD):5
氢键受体数 (HBA):12
LogP:5.66
SMILES:Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC(=O)N2CCN(CC2)c2cc(Nc3ncc(s3)C(=O)Nc3c(C)cccc3Cl)nc(C)n2)C(C)(C)C)cc1
SMILES:Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC(=O)N2CCN(CC2)c2cc(Nc3ncc(s3)C(=O)Nc3c(C)cccc3Cl)nc(C)n2)C(C)(C)C)cc1

SIAIS178是一种靶向BCR-ABL的选择性PROTAC降解剂，IC50=24 nM，通过募集VHL E3 泛素连接酶来降解BCR-ABL蛋白，在体外抑制白血病细胞生长和导致K562异种移植肿瘤消退。

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