Structure

InChI Key DDBREPKUVSBGFI-UHFFFAOYSA-N
Smiles CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
InChI
InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12N2O3
Molecular Weight 232.24
AlogP 0.7
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 75.27
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 17.0
Assay Description Organism Bioactivity Reference
Antiepileptic (anticonvulsant) activity in mice through maximal electroshock seizure (MES) assay Mus musculus 22.0 mg kg-1
Inhibition of binding of Batrachotoxinin [3H]BTX-B to high affinity sites on voltage dependent sodium channels in a vesicular preparation from guinea pig cerebral cortex at 10 uM Cavia porcellus 5.4 %
Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells at 100 uM by confocal microscopy Homo sapiens -6.0 %
Inhibition of human liver OATP1B1 expressed in HEK293 Flp-In cells assessed as reduction in E17-betaG uptake at 20 uM by scintillation counting Homo sapiens -3.9 %
Inhibition of human liver OATP1B3 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E17-betaG uptake at 20 uM incubated for 5 mins by scintillation counting Homo sapiens 7.3 %
Inhibition of human liver OATP2B1 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E3S uptake at 20 uM incubated for 5 mins by scintillation counting Homo sapiens 11.0 %

Environmental Exposure

Countries
Slovenia

Cross References

Resources Reference
ChEBI 8069
ChEMBL CHEMBL40
DrugBank DB01174
DrugCentral 2134
FDA SRS YQE403BP4D
Human Metabolome Database HMDB0015305
Guide to Pharmacology 2804
KEGG C07434
PDB UQA
PharmGKB PA450911
SureChEMBL SCHEMBL16583
ZINC ZINC000095588079