Structure

InChI Key HYYBABOKPJLUIN-UHFFFAOYSA-N
Smiles Cc1cccc(Nc2ccccc2C(=O)O)c1C
InChI
InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H15NO2
Molecular Weight 241.29
AlogP 3.75
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 49.33
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 18.0

Pharmacology

Mechanism of Action Action Reference
Cyclooxygenase inhibitor INHIBITOR PubMed PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 63.23-72.63
Homo sapiens
- 560-980 - 220-810 35.54-93
Mus musculus
- - - - 24.08-74.92
Rattus norvegicus
- - - - 16.7-69.06

Target Conservation

Protein: Cyclooxygenase

Description: Prostaglandin G/H synthase 1

Organism : Homo sapiens

P23219 ENSG00000095303
Protein: Cyclooxygenase

Description: Prostaglandin G/H synthase 2

Organism : Homo sapiens

P35354 ENSG00000073756

Related Entries

Environmental Exposure

Countries
Croatia
Czech Republic
Germany
Hungary
Romania
Serbia
Slovenia

Cross References

Resources Reference
ChEBI 6717
ChEMBL CHEMBL686
DrugBank DB00784
DrugCentral 1663
FDA SRS 367589PJ2C
Human Metabolome Database HMDB0014922
Guide to Pharmacology 2593
KEGG C02168
PDB ID8
PharmGKB PA450347
PubChem 4044
SureChEMBL SCHEMBL3544
ZINC ZINC000000020241