Name: Evacetrapib
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212005284
Cas No:1186486-62-3
常用名:Evacetrapib
别名:LY2484595
IUPAC:(1r,4r)-4-{[(5S)-5-({[3,5-bis(trifluoromethyl)phenyl]methyl}(2-methyl-2H-1,2,3,4-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]methyl}cyclohexane-1-carboxylic acid
IUPAC:(1r,4r)-4-{[(5S)-5-({[3,5-bis(trifluoromethyl)phenyl]methyl}(2-methyl-2H-1,2,3,4-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]methyl}cyclohexane-1-carboxylic acid
InChI key:IHIUGIVXARLYHP-YBXDKENTSA-N

分子式:C31H36F6N6O2
分子量:638.659
氢键供体数 (HBD):1
氢键受体数 (HBA):7
LogP:7.0257463
SMILES:Cc1cc(C)c2N(C[C@H]3CC[C@@H](CC3)C(O)=O)CCC[C@H](N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c3nnn(C)n3)c2c1 |wU:8.7,wD:20.21,11.14,(-6.26,-.55,;-4.92,.22,;-4.92,1.76,;-3.59,2.53,;-3.59,4.07,;-2.25,1.76,;-1.05,2.72,;-1.39,4.22,;-.26,5.27,;-.61,6.77,;.52,7.82,;1.99,7.36,;2.34,5.86,;1.21,4.82,;3.12,8.41,;2.78,9.91,;4.59,7.96,;.45,2.38,;1.12,.99,;.45,-.4,;-1.05,-.74,;-1.39,-2.24,;-.26,-3.29,;-.61,-4.79,;.52,-5.84,;.18,-7.34,;-1.29,-7.79,;-2.42,-6.75,;-2.08,-5.24,;-3.89,-7.2,;-5.36,-7.65,;-3.44,-8.67,;-4.35,-5.73,;1.31,-8.39,;2.44,-9.43,;2.36,-7.26,;.26,-9.51,;-2.86,-2.69,;-3.36,-4.15,;-4.9,-4.13,;-5.36,-2.66,;-6.81,-2.16,;-4.1,-1.77,;-2.25,.22,;-3.59,-.55,)|
SMILES:Cc1cc(C)c2N(C[C@H]3CC[C@@H](CC3)C(O)=O)CCC[C@H](N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c3nnn(C)n3)c2c1 |wU:8.7,wD:20.21,11.14,(-6.26,-.55,;-4.92,.22,;-4.92,1.76,;-3.59,2.53,;-3.59,4.07,;-2.25,1.76,;-1.05,2.72,;-1.39,4.22,;-.26,5.27,;-.61,6.77,;.52,7.82,;1.99,7.36,;2.34,5.86,;1.21,4.82,;3.12,8.41,;2.78,9.91,;4.59,7.96,;.45,2.38,;1.12,.99,;.45,-.4,;-1.05,-.74,;-1.39,-2.24,;-.26,-3.29,;-.61,-4.79,;.52,-5.84,;.18,-7.34,;-1.29,-7.79,;-2.42,-6.75,;-2.08,-5.24,;-3.89,-7.2,;-5.36,-7.65,;-3.44,-8.67,;-4.35,-5.73,;1.31,-8.39,;2.44,-9.43,;2.36,-7.26,;.26,-9.51,;-2.86,-2.69,;-3.36,-4.15,;-4.9,-4.13,;-5.36,-2.66,;-6.81,-2.16,;-4.1,-1.77,;-2.25,.22,;-3.59,-.55,)|

Evacetrapib (LY2484595) 是 CETP 的选择性抑制剂，在人血浆中，抑制人重组 CETP 蛋白 (IC50:5.5 nM) 和 CETP (IC50:36 nM) 活性。

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