VERUBECESTAT

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Synonyms
Status
Molecule Category Free-form
UNII J1I0P6WT7T

Structure

InChI Key YHYKUSGACIYRML-KRWDZBQOSA-N
Smiles CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O
InChI
InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17F2N5O3S
Molecular Weight 409.42
AlogP 1.63
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 115.25
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
Beta-secretase 1 inhibitor INHIBITOR PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- 0.38-85 - 0.4-10.9 95.04-98.6
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
11-34 - - - -
Homo sapiens
- 0.38-85 - 0.4-10.9 57-98.6

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL3301601
DrugBank DB12285
FDA SRS J1I0P6WT7T
Guide to Pharmacology 8699
PDB 66F
PubChem 51352361
SureChEMBL SCHEMBL10328722
ZINC ZINC000144542146
CONTENTS