Name: EZH2-IN-4
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214323010
Cas No:2088132-99-2
常用名:EZH2-IN-4
别名:EZH2-IN-4
IUPAC:4,6-dimethyl-3-({3-methyl-4-oxo-2-[(1R)-1-[(1r,4R)-4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-4H,5H,6H,7H,8H-thieno[3,2-c]azepin-5-yl}methyl)-1,2-dihydropyridin-2-one
IUPAC:4,6-dimethyl-3-({3-methyl-4-oxo-2-[(1R)-1-[(1r,4R)-4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-4H,5H,6H,7H,8H-thieno[3,2-c]azepin-5-yl}methyl)-1,2-dihydropyridin-2-one
InChI key:AGTKUHSJKOLBGH-CEMLEFRQSA-N

分子式:C29H41N3O3S
分子量:511.73
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC)[C@@H](C)c1sc2CCCN(Cc3c(C)cc(C)[nH]c3=O)C(=O)c2c1C |wU:13.15,1.14,wD:4.7,1.0,(-2.14,-2.64,;-3.68,-2.64,;-2.91,-3.98,;-3.68,-5.31,;-5.22,-5.31,;-5.99,-3.98,;-5.22,-2.64,;-5.99,-6.64,;-5.59,-8.13,;-7.08,-8.53,;-7.48,-7.04,;-7.85,-9.86,;-9.39,-9.86,;-2.91,-1.31,;-3.68,.03,;-1.37,-1.31,;-.46,-.06,;1,-.54,;2.21,.42,;3.71,.08,;4.37,-1.31,;3.71,-2.7,;4.67,-3.9,;6.19,-3.67,;6.75,-2.24,;5.79,-1.03,;8.27,-2.01,;9.23,-3.21,;10.76,-2.98,;8.67,-4.65,;7.15,-4.87,;6.59,-6.31,;2.21,-3.04,;1.86,-4.54,;1,-2.08,;-.46,-2.55,;-.94,-4.02,)|
SMILES:[H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC)[C@@H](C)c1sc2CCCN(Cc3c(C)cc(C)[nH]c3=O)C(=O)c2c1C |wU:13.15,1.14,wD:4.7,1.0,(-2.14,-2.64,;-3.68,-2.64,;-2.91,-3.98,;-3.68,-5.31,;-5.22,-5.31,;-5.99,-3.98,;-5.22,-2.64,;-5.99,-6.64,;-5.59,-8.13,;-7.08,-8.53,;-7.48,-7.04,;-7.85,-9.86,;-9.39,-9.86,;-2.91,-1.31,;-3.68,.03,;-1.37,-1.31,;-.46,-.06,;1,-.54,;2.21,.42,;3.71,.08,;4.37,-1.31,;3.71,-2.7,;4.67,-3.9,;6.19,-3.67,;6.75,-2.24,;5.79,-1.03,;8.27,-2.01,;9.23,-3.21,;10.76,-2.98,;8.67,-4.65,;7.15,-4.87,;6.59,-6.31,;2.21,-3.04,;1.86,-4.54,;1,-2.08,;-.46,-2.55,;-.94,-4.02,)|

EZH2-IN-4 is a highly potent EZH2 inhibitor that can be taken orally. It exhibits inhibitory effects against wild type (WT) 5-membered (5-mer) EZH2 and mutant 5-mer EZH2, with IC 50 values of 0.923 nM and 2.65 nM, respectively. Moreover, EZH2-IN-4 has demonstrated significant anti-cancer activity.

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