Name: G-5555 hydrochloride (1648863-90-4 free base)
Rating: 5 (10 reviews)

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HIT ID:HIT212670884
Cas No:2319590-15-1
常用名:G-5555 hydrochloride (1648863-90-4 free base)
常用名:G-5555 hydrochloride (1648863-90-4 free base)
别名:G-5555 hydrochloride
IUPAC:6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)-8-{[(2r,5r)-5-amino-1,3-dioxan-2-yl]methyl}-7H,8H-pyrido[2,3-d]pyrimidin-7-one hydrochloride
IUPAC:6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)-8-{[(2r,5r)-5-amino-1,3-dioxan-2-yl]methyl}-7H,8H-pyrido[2,3-d]pyrimidin-7-one hydrochloride
InChI key:XONGGYHHXUTQQM-UBTQVQQGSA-N

分子式:C25H26Cl2N6O3
分子量:529.42
氢键供体数 (HBD):2
氢键受体数 (HBA):8
LogP:2.825811
SMILES:Cl.CNc1ncc2cc(-c3ccc(cc3Cl)-c3cccc(C)n3)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1 |wU:30.31,wD:27.27,(11.77,,;7.81,-3.1,;7.81,-1.56,;6.48,-.79,;6.48,.75,;5.14,1.52,;3.81,.75,;2.48,1.52,;1.14,.75,;-.19,1.52,;-.19,3.06,;-1.52,3.83,;-2.86,3.06,;-2.86,1.52,;-1.52,.75,;-1.52,-.79,;-4.19,3.83,;-4.19,5.37,;-5.53,6.14,;-6.86,5.37,;-6.86,3.83,;-8.19,3.06,;-5.53,3.06,;1.14,-.79,;-.19,-1.56,;2.48,-1.56,;2.48,-3.1,;1.14,-3.87,;-.19,-3.1,;-1.52,-3.87,;-1.52,-5.41,;-2.86,-6.18,;-.19,-6.18,;1.14,-5.41,;3.81,-.79,;5.14,-1.56,)|
SMILES:Cl.CNc1ncc2cc(-c3ccc(cc3Cl)-c3cccc(C)n3)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1 |wU:30.31,wD:27.27,(11.77,,;7.81,-3.1,;7.81,-1.56,;6.48,-.79,;6.48,.75,;5.14,1.52,;3.81,.75,;2.48,1.52,;1.14,.75,;-.19,1.52,;-.19,3.06,;-1.52,3.83,;-2.86,3.06,;-2.86,1.52,;-1.52,.75,;-1.52,-.79,;-4.19,3.83,;-4.19,5.37,;-5.53,6.14,;-6.86,5.37,;-6.86,3.83,;-8.19,3.06,;-5.53,3.06,;1.14,-.79,;-.19,-1.56,;2.48,-1.56,;2.48,-3.1,;1.14,-3.87,;-.19,-3.1,;-1.52,-3.87,;-1.52,-5.41,;-2.86,-6.18,;-.19,-6.18,;1.14,-5.41,;3.81,-.79,;5.14,-1.56,)|

G-5555 hydrochloride is a potent and selective p21-activated kinase 1 (PAK1) inhibitor with a Ki of 3.7 nM.

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