Structure

InChI Key KHPKQFYUPIUARC-UHFFFAOYSA-N
Smile Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1
InChI
InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13ClFNO2
Molecular Weight 293.73
AlogP 4.16
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 49.33
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 20.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Cyclooxygenase-2 inhibitor PubMed PubMed PubMed
Primary Target
COX-2
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 7-140 - 320 15-100

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Osteoarthritis 3 D010003 ClinicalTrials
Arthritis, Rheumatoid 3 D001172 ClinicalTrials
Osteoarthritis, Hip 3 D015207 ClinicalTrials
Osteoarthritis, Knee 3 D020370 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 220991-20-8
ChEBI 73044
ChEMBL CHEMBL404108
DrugBank DB01283
DrugCentral 1618
EPA CompTox DTXSID9049035
FDA SRS V91T9204HU
Human Metabolome Database HMDB0015403
Guide to Pharmacology 2897
PDB LUR
PharmGKB PA164769031
PubChem 151166
SureChEMBL SCHEMBL4479
ZINC ZINC000000007563