ROFECOXIB

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Free-form
ATC M01AH02
UNII 0QTW8Z7MCR
EPA CompTox DTXSID2023567

Structure

InChI Key RZJQGNCSTQAWON-UHFFFAOYSA-N
Smiles CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChI
InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14O4S
Molecular Weight 314.36
AlogP 2.56
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 60.44
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Mechanism of Action Action Reference
Cyclooxygenase-2 inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 71
Enzyme Oxidoreductase
- 1-830 - - -13-100
Enzyme
- 1-830 - - -13-100
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - -10.2-27.6
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 84.03-134.43
Transporter Primary active transporter Oxidoreduction-driven transporters
- 20 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Capra hircus
- - - - 71
Cricetulus griseus
- - - - 84.03-134.43
Homo sapiens
- 15-760 - - -13-100
Mus musculus
- 12-60 - - 84.1-100
Oryctolagus cuniculus
- - - - 6
Ovis aries
- 300-780 - - 0-100
Rattus norvegicus
- 88 - - 33.3-100

Target Conservation

Protein: Cyclooxygenase-2
Description: Prostaglandin G/H synthase 2
Organism : Homo sapiens
P35354 ENSG00000073756

Cross References

Resources Reference
ChEBI 8887
ChEMBL CHEMBL122
DrugBank DB00533
DrugCentral 2397
FDA SRS 0QTW8Z7MCR
Guide to Pharmacology 2893
KEGG C07590
PDB RCX
PharmGKB PA451268
PubChem 5090
SureChEMBL SCHEMBL3050
ZINC ZINC000000007455
CONTENTS