Name: OTSSP167
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212036558
Cas No:1431697-89-0
常用名:OTSSP167
别名:OTS167, MELK inhibitor
IUPAC:1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-{[(1r,4r)-4-[(dimethylamino)methyl]cyclohexyl]amino}-1,5-naphthyridin-3-yl]ethan-1-one
IUPAC:1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-{[(1r,4r)-4-[(dimethylamino)methyl]cyclohexyl]amino}-1,5-naphthyridin-3-yl]ethan-1-one
InChI key:DKZYXHCYPUVGAF-JCNLHEQBSA-N

分子式:C25H28Cl2N4O2
分子量:487.43
氢键供体数 (HBD):2
氢键受体数 (HBA):6
LogP:4.064046
SMILES:CN(C)C[C@H]1CC[C@@H](CC1)Nc1c(cnc2ccc(nc12)-c1cc(Cl)c(O)c(Cl)c1)C(C)=O |wU:7.10,wD:4.3,(.77,5.72,;2.1,4.95,;3.44,5.72,;2.1,3.41,;.77,2.64,;-.57,3.41,;-1.9,2.64,;-1.9,1.1,;-.57,.33,;.77,1.1,;-3.23,.33,;-3.23,-1.21,;-4.57,-1.98,;-4.57,-3.52,;-3.23,-4.29,;-1.9,-3.52,;-.57,-4.29,;.77,-3.52,;.77,-1.98,;-.57,-1.21,;-1.9,-1.98,;2.1,-1.21,;2.1,.33,;3.44,1.1,;3.44,2.64,;4.77,.33,;6.1,1.1,;4.77,-1.21,;6.1,-1.98,;3.44,-1.98,;-5.9,-1.21,;-5.9,.33,;-7.23,-1.98,)|
SMILES:CN(C)C[C@H]1CC[C@@H](CC1)Nc1c(cnc2ccc(nc12)-c1cc(Cl)c(O)c(Cl)c1)C(C)=O |wU:7.10,wD:4.3,(.77,5.72,;2.1,4.95,;3.44,5.72,;2.1,3.41,;.77,2.64,;-.57,3.41,;-1.9,2.64,;-1.9,1.1,;-.57,.33,;.77,1.1,;-3.23,.33,;-3.23,-1.21,;-4.57,-1.98,;-4.57,-3.52,;-3.23,-4.29,;-1.9,-3.52,;-.57,-4.29,;.77,-3.52,;.77,-1.98,;-.57,-1.21,;-1.9,-1.98,;2.1,-1.21,;2.1,.33,;3.44,1.1,;3.44,2.64,;4.77,.33,;6.1,1.1,;4.77,-1.21,;6.1,-1.98,;3.44,-1.98,;-5.9,-1.21,;-5.9,.33,;-7.23,-1.98,)|

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