DICLOFENAC

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC D11AX18 M01AB05 M02AA15 S01BC03
UNII 144O8QL0L1
EPA CompTox DTXSID6022923

Structure

InChI Key DCOPUUMXTXDBNB-UHFFFAOYSA-N
Smiles O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChI
InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11Cl2NO2
Molecular Weight 296.15
AlogP 4.36
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 19.0

Metabolites Network

visNetwork

Pharmacology

Mechanism of Action Action Reference
Cyclooxygenase inhibitor INHIBITOR FDA PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 3-800 - - 15-100
Enzyme Protease Aspartic protease Aspartic protease AD clan Aspartic protease A22A subfamily Aspartic protease A22A regulatory subfamily
- - - - 17
Enzyme Transferase
- - - - 0
Enzyme
- 3-800 - - 15-100
Ion channel Other ion channel Miscellaneous ion channel Presenilin ER Ca2+ leak channel family
- - - - 17
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CXC chemokine receptor
- 12 - - -
Secreted protein
- 8 60 - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 19.6-77.9
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- - - - 12
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 3 - - 56.27
Cavia porcellus
- - - - 80-93
Homo sapiens
- 5-942 60 - -3.7-100
Mus musculus
- 22-257 - - 8.9-90
Ovis aries
- 60-800 - - 48.58-100
Rattus norvegicus
- - - - 6.94-208.33

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

Environmental Exposure Map
Countries
Croatia
Czech Republic
Germany
Hungary
India
Romania
Serbia
Slovakia
Slovenia

Cross References

Resources Reference
ChEBI 47381
ChEMBL CHEMBL139
DrugBank DB00586
DrugCentral 865
FDA SRS 144O8QL0L1
Human Metabolome Database HMDB0014724
Guide to Pharmacology 2714
KEGG C01690
PDB DIF
PharmGKB PA449293
PubChem 3033
SureChEMBL SCHEMBL2799
ZINC ZINC000000001281
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