ATABECESTAT

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Synonyms
Status
Molecule Category Free-form
UNII 2834W8D6GK

Structure

InChI Key VLLFGVHGKLDDLW-SFHVURJKSA-N
Smiles C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=CSC(N)=N1
InChI
InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14FN5OS
Molecular Weight 367.41
AlogP 3.14
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 104.16
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
Beta-secretase 1 inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- 1.1-9.8 - 0.13-185 -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 500 - - 75
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- 12 - - 50
Homo sapiens
- 1.1-500 - 0.13-185 75-80
Mus musculus
- 9.7 - - -
Rattus norvegicus
- - - - 60

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL3916243
DrugBank DB15307
FDA SRS 2834W8D6GK
Guide to Pharmacology 9963
PDB H3C
SureChEMBL SCHEMBL12359105
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