Name: (1α,1'S,4β)-Lanabecestat
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214314701
Cas No:1384082-96-5
常用名:(1α,1'S,4β)-Lanabecestat
别名:(1α,1'S,4β)-AZD3293
IUPAC:(1r,1'S,4r)-4-methoxy-5''-methyl-6'-[5-(prop-1-yn-1-yl)pyridin-3-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine
IUPAC:(1r,1'S,4r)-4-methoxy-5''-methyl-6'-[5-(prop-1-yn-1-yl)pyridin-3-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine
InChI key:WKDNQONLGXOZRG-DNRSQYFGSA-N

分子式:C26H28N4O
分子量:412.537
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |wU:13.15,5.5,2.1,c:20,t:16,(10.44,2.04,;9.66,.71,;8.12,.72,;7.34,-.6,;5.86,-.38,;5.04,.75,;4.14,2,;2.67,1.53,;1.34,2.31,;.01,1.55,;-.01,.01,;1.32,-.77,;2.66,-.01,;4.12,-.49,;3.21,-1.73,;4.11,-2.99,;3.62,-4.45,;5.57,-2.52,;6.81,-3.43,;5.59,-.98,;-1.34,-.75,;-2.67,.03,;-4.01,-.73,;-4.02,-2.27,;-2.69,-3.05,;-1.35,-2.29,;-2.7,-4.59,;-2.71,-6.13,;-2.72,-7.67,;5.82,2.07,;7.36,2.06,)|
SMILES:CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |wU:13.15,5.5,2.1,c:20,t:16,(10.44,2.04,;9.66,.71,;8.12,.72,;7.34,-.6,;5.86,-.38,;5.04,.75,;4.14,2,;2.67,1.53,;1.34,2.31,;.01,1.55,;-.01,.01,;1.32,-.77,;2.66,-.01,;4.12,-.49,;3.21,-1.73,;4.11,-2.99,;3.62,-4.45,;5.57,-2.52,;6.81,-3.43,;5.59,-.98,;-1.34,-.75,;-2.67,.03,;-4.01,-.73,;-4.02,-2.27,;-2.69,-3.05,;-1.35,-2.29,;-2.7,-4.59,;-2.71,-6.13,;-2.72,-7.67,;5.82,2.07,;7.36,2.06,)|

(1α,1'S,4β)-Lanabecestat is a Beta site APP Cleaving Enzymel (BACE1) inhibitor, and has IC50s of 2.2 nM (TR-FRET assay) and 0.28 nM (sAPPp release assay), respectively.

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