OPICAPONE

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Synonyms
Status
Molecule Category Free-form
ATC N04BX04
UNII Y5929UIJ5N

Structure

InChI Key ASOADIZOVZTJSR-UHFFFAOYSA-N
Smiles Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1
InChI
InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10Cl2N4O6
Molecular Weight 413.17
AlogP 3.28
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 149.46
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
Catechol O-methyltransferase inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - 1-15.85 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 1-10 -
Mus musculus
- - - 1.5-15.85 -
Rattus norvegicus
- - - 1.5-15.85 0.7-50

Target Conservation

Protein: Catechol O-methyltransferase
Description: Catechol O-methyltransferase
Organism : Homo sapiens
P21964 ENSG00000093010

Cross References

Resources Reference
ChEBI 134699
ChEMBL CHEMBL1089318
DrugBank DB11632
DrugCentral 5143
FDA SRS Y5929UIJ5N
Guide to Pharmacology 8988
PubChem 135565903
SureChEMBL SCHEMBL539065
ZINC ZINC000034602275
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