Structure

InChI Key KYXDNECMRLFQMZ-UHFFFAOYSA-N
Smile COc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChI
InChI=1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13ClFN3O3S
Molecular Weight 381.82
AlogP 2.99
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 87.21
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Cyclooxygenase-2 inhibitor EMA ClinicalTrials
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 5-100 - - 100-100

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Depressive Disorder 2 D003866 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 265114-23-6
ChEBI 76127
ChEMBL CHEMBL435381
DrugBank DB05095
EPA CompTox DTXSID30181093
FDA SRS W7FHJ107MC
PubChem 213053
SureChEMBL SCHEMBL3123310
ZINC ZINC000001494105