APRICOXIB

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Synonyms
Status
Molecule Category Free-form
UNII 5X5HB3VZ3Z
EPA CompTox DTXSID60173502

Structure

InChI Key JTMITOKKUMVWRT-UHFFFAOYSA-N
Smiles CCOc1ccc(-c2cc(C)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChI
InChI=1S/C19H20N2O3S/c1-3-24-17-8-4-15(5-9-17)19-12-14(2)13-21(19)16-6-10-18(11-7-16)25(20,22)23/h4-13H,3H2,1-2H3,(H2,20,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20N2O3S
Molecular Weight 356.45
AlogP 3.5
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 74.32
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

Mechanism of Action Action Reference
Cyclooxygenase-2 inhibitor INHIBITOR PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 70-97

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL1835207
DrugBank DB12378
FDA SRS 5X5HB3VZ3Z
PubChem 9820073
SureChEMBL SCHEMBL346028
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