LANABECESTAT

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Synonyms
Status
Molecule Category Free-form
UNII X8SPJ492VF

Structure

InChI Key WKDNQONLGXOZRG-HRNNMHKYSA-N
Smiles CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1
InChI
InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25-,26-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H28N4O
Molecular Weight 412.54
AlogP 4.24
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 72.86
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Beta-secretase 1 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- - - 26-372 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 26-372 -

Target Conservation

Protein: Beta-secretase 1
Description: Beta-secretase 1
Organism : Homo sapiens
P56817 ENSG00000186318

Cross References

Resources Reference
ChEMBL CHEMBL3989948
DrugBank DB14814
FDA SRS X8SPJ492VF
Guide to Pharmacology 7789
PubChem 67979346
SureChEMBL SCHEMBL9947930
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