Name: KRAS G12C inhibitor 59
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT218852350
Cas No:2914919-88-1
常用名:KRAS G12C inhibitor 59
IUPAC:2-[(2S)-4-[(7S)-2-{[(2R,7aS)-2-fluoro-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-5H,7H,8H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile dihydrate
IUPAC:2-[(2S)-4-[(7S)-2-{[(2R,7aS)-2-fluoro-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-5H,7H,8H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile dihydrate
InChI key:AOJAYETXIQKLPX-KTINEONYSA-N

分子式:C32H39F6N7O5
分子量:715.698
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:O.O.Cc1cc(N)c(F)c([C@@H]2Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CCN([C@@H](CC#N)C4)C(=O)C(F)=C)c3CO2)c1C(F)(F)F
SMILES:O.O.Cc1cc(N)c(F)c([C@@H]2Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CCN([C@@H](CC#N)C4)C(=O)C(F)=C)c3CO2)c1C(F)(F)F

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