Opicapone (CED0009449)

Record Information

Version

1.0

Creation Date

2026-04-14 18:18:35 UTC

Update Date

2026-08-19 08:40:28 UTC

SynCED ID

CED0009449

Secondary Accession Numbers

CHEM131282

Identification

Common Name

Opicapone

Class

Small Molecule

Description

Opicapone is an organic compound with the formula C15H10Cl2N4O6 and an average molecular weight of 413.17 g/mol. Opicapone belongs to the oxadiazoles, a subclass of azoles within the organic compounds. It is classified as an organoheterocyclic compound. This substance acts as an inhibitor of catechol O-methyltransferase (COMT). It is found in healthcare, pharmaceuticals, and veterinary products as a dopaminergic agent, with oral exposure being the recorded route of administration.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₁₀Cl₂N₄O₆

Average Molecular Mass

413.170 g/mol

Monoisotopic Mass

411.998 g/mol

CAS Registry Number

923287-50-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1=C(C2=NOC(=N2)C2=CC(=C(O)C(O)=C2)[N+]([O-])=O)C(Cl)=[N+]([O-])C(C)=C1Cl

InChI Identifier

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

InChI Key

ASOADIZOVZTJSR-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

EC 2.1.1.6 (catechol O-methyltransferase) inhibitor (PMC7930641 , PMC7930641 )?An EC 2.1.1.* (methyltransferase) inhibitor that interferes with the action of catechol O-methyltransferase (EC 2.1.1.6).

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0059-0539000000-7474afd576b5551b7ce4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0000900000-6d191785b9eda6280177	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0005900000-fb1973ebadf19e360b0b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001m-0936000000-c1441d4f6bb9c06157e3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0000900000-ec101e44fa64c3585fe1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0001900000-1715680a3ea531837082	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06tr-7819300000-15a310dcac58dcfeec01	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference
Parkinson's disease	Not Available	Not Available	A long-term degenerative disorder of the central nervous system that mainly affects the motor system. The symptoms generally come on slowly over time.	PMC7930641

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000373	Dopaminergic agents?Dopaminergic agents are compounds that influence the dopamine system, primarily through agonistic or antagonistic actions at dopamine receptors.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem

Pathways

1 pathwayPathway Source: PathBank

Opicapone Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Catechol O-methyltransferase	O88587	Mus musculus	Predicted (SEA)	Prediction Confidence Score 1.0 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	Catechol O-methyltransferase	P22734	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.456 Applicability Domain 1.0 Statistical Significance 1.00e-04 Supporting Reference Compounds 15 E-value 0.778492
Click to view 3D structure	Catechol O-methyltransferase	P21964	Humans	Predicted (SEA)	Prediction Confidence Score 0.397 Applicability Domain 1.0 Statistical Significance 2.00e-05 Supporting Reference Compounds 9 E-value 0.155698
Click to view 3D structure	G-protein coupled receptor 35	Q9HC97	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.339 Statistical Significance 0.009 Supporting Reference Compounds 115 E-value 70.3757
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.339 Statistical Significance 0.0144 Supporting Reference Compounds 55 E-value 112.259
Click to view 3D structure	Genome polyprotein	P29990	dengue virus type 2	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.339 Statistical Significance 0.0237 Supporting Reference Compounds 58 E-value 184.892
Click to view 3D structure	Catechol O-methyltransferase	Q99028	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.31 Statistical Significance 7.30e-04 Supporting Reference Compounds 2 E-value 5.68299
Click to view 3D structure	Krueppel-like factor 10	Q13118	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.24 Low confidence Statistical Significance 0.0045 Supporting Reference Compounds 1 E-value 34.7986
Click to view 3D structure	Alpha-ketoglutarate-dependent dioxygenase FTO	Q9C0B1	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.274 Low confidence Statistical Significance 0.0109 Supporting Reference Compounds 36 E-value 85.0892
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.25 Low confidence Statistical Significance 0.0842 Supporting Reference Compounds 117 E-value 655.568
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.25 Low confidence Statistical Significance 0.1688 Supporting Reference Compounds 166 E-value 1314.25
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.257 Low confidence Statistical Significance 0.7933 Supporting Reference Compounds 1245 E-value 6175.62
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.25 Low confidence Statistical Significance 0.2522 Supporting Reference Compounds 343 E-value 1963.44
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.231 Low confidence Statistical Significance 0.286 Supporting Reference Compounds 296 E-value 2226.49
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.25 Low confidence Statistical Significance 0.0624 Supporting Reference Compounds 104 E-value 485.623
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.25 Low confidence Statistical Significance 0.2152 Supporting Reference Compounds 205 E-value 1675.0
Click to view 3D structure	Sphingosine 1-phosphate receptor 1	P21453	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.25 Low confidence Statistical Significance 0.2322 Supporting Reference Compounds 126 E-value 1807.89
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.25 Low confidence Statistical Significance 0.408 Supporting Reference Compounds 425 E-value 3176.4
Click to view 3D structure	Toll-like receptor 9	Q9NR96	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.23 Low confidence Statistical Significance 0.1487 Supporting Reference Compounds 111 E-value 1157.85
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.25 Low confidence Statistical Significance 0.1897 Supporting Reference Compounds 117 E-value 1476.49
Click to view 3D structure	Luciferin 4-monooxygenase	P08659	Photinus pyralis	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.232 Low confidence Statistical Significance 0.2433 Supporting Reference Compounds 114 E-value 1894.23
Click to view 3D structure	Dihydrofolate reductase	Q920D2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.264 Low confidence Statistical Significance 0.0606 Supporting Reference Compounds 82 E-value 471.766
Click to view 3D structure	Dual specificity protein phosphatase 3	P51452	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.224 Low confidence Statistical Significance 0.2404 Supporting Reference Compounds 147 E-value 1871.57
Click to view 3D structure	Zinc finger protein mex-5	Q9XUB2	Caenorhabditis elegans	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.247 Low confidence Statistical Significance 0.0826 Supporting Reference Compounds 88 E-value 643.268
Click to view 3D structure	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.238 Low confidence Statistical Significance 0.2942 Supporting Reference Compounds 118 E-value 2290.25