ETORICOXIB

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UKNOWN
ATC: M01AH05
UNII: WRX4NFY03R

Structure
InChI Key MNJVRJDLRVPLFE-UHFFFAOYSA-N
Smile Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
InChI
InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H15ClN2O2S
Molecular Weight 358.85
AlogP 4.18
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 59.92
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 24.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Cyclooxygenase-2 inhibitor PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
- 530 - - -
Enzyme Oxidoreductase
- 81-2000 - - 23
Enzyme
- 81-2000 - - 80-87
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 45000-53200 - - -
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- 53000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Osteoarthritis 3 D010003 ClinicalTrials
Pain 3 D010146 ClinicalTrials
Arthritis, Rheumatoid 3 D001172 ClinicalTrials
Osteoarthritis, Knee 3 D020370 ClinicalTrials
Spondylitis, Ankylosing 3 D013167 ClinicalTrials
Wounds and Injuries 3 D014947 ClinicalTrials
Dysmenorrhea 3 D004412 ClinicalTrials
Toothache 3 D014098 ClinicalTrials
Low Back Pain 3 D017116 ClinicalTrials
Bone Neoplasms 2 D001859 ClinicalTrials
HIV Infections 2 D015658 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials
Tuberculosis 1 D014376 ClinicalTrials
Melanoma 1 D008545 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 6339
ChEMBL CHEMBL416146
DrugBank DB01628
DrugCentral 1113
EPA CompTox DTXSID3046457
FDA SRS WRX4NFY03R
Human Metabolome Database HMDB0015565
Guide to Pharmacology 2896
KEGG C11718
PDB 5CH
PharmGKB PA164776853
SureChEMBL SCHEMBL4680
ZINC ZINC000000579472
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