Name: Setidegrasib
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT219540704
Cas No:2821793-99-9
常用名:Setidegrasib
别名:KRAS G12D inhibitor 17, ASP-3082, ASP3082
别名:KRAS G12D inhibitor 17, ASP-3082, ASP3082
IUPAC:(2S,4R)-1-[(2S)-2-(4-{4-[({6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl}oxy)methyl]phenyl}-1H-1,2,3-triazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
IUPAC:(2S,4R)-1-[(2S)-2-(4-{4-[({6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl}oxy)methyl]phenyl}-1H-1,2,3-triazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
InChI key:XXWMEQMGQNHRAF-WFJRNIGCSA-N

分子式:C60H65FN12O7S
分子量:1117.32
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12CN(c3nc(OC4CCOCC4)nc4c(OCc5ccc(cc5)-c5cn(nn5)[C@@H](C(C)C)C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(cc5)-c5scnc5C)c(c(cc34)C3CC3)-c3c(C)c(F)cc4[nH]ncc34)[C@]([H])(CN1)C2
SMILES:[H][C@]12CN(c3nc(OC4CCOCC4)nc4c(OCc5ccc(cc5)-c5cn(nn5)[C@@H](C(C)C)C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(cc5)-c5scnc5C)c(c(cc34)C3CC3)-c3c(C)c(F)cc4[nH]ncc34)[C@]([H])(CN1)C2

Setidegrasib (example 8) 是一种喹唑啉连接 (4R)-4-羟基-l -脯氨酸酰胺化合物，可诱导 G12D 突变 KRAS 蛋白降解。KRAS G12D inhibitor 17 是一种 PTOTAC。

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