AZ3971   Click here for help

GtoPdb Ligand ID: 7804

Synonyms: AZ 3971 | AZ-3971
Compound class: Synthetic organic
Comment: AZD3971 is an AstraZeneca BACE1 inhibitor. While not published in its own right so far, it has been reported for targeting amyloid beta production in a mouse model of Alzheimer's disease (AD) in combination with the gamma secretase modulator AZ4800 [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 99.17
Molecular weight 422.19
XLogP 2.52
No. Lipinski's rules broken 0
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Canonical SMILES COc1c(C)cc(cc1C)C1(N=C(c2c1nccn2)N)c1cccc(c1)c1cncnc1
Isomeric SMILES COc1c(C)cc(cc1C)[C@@]1(N=C(c2c1nccn2)N)c1cccc(c1)c1cncnc1
InChI InChI=1S/C25H22N6O/c1-15-9-20(10-16(2)22(15)32-3)25(23-21(24(26)31-25)29-7-8-30-23)19-6-4-5-17(11-19)18-12-27-14-28-13-18/h4-14H,1-3H3,(H2,26,31)/t25-/m0/s1
Bioactivity Comments
IC50 for expressed soluble enzyme deternined using a peptide substrate TR-FRET assay is reported in patent WO2011002409. Example 1 is the AZ4979 enatiomeric mix and example 2 is one of the isomers. IC50s for 15 example compounds are provided in this patent
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
beta-secretase 1 Primary target of this compound Hs Inhibitor Competitive 7.5 pIC50 - 1
pIC50 7.5 (IC50 3x10-8 M) [1]