Opicapone - Moligand™, ≥98% , Catechol O-methyltransferase inhibitor, CAS No.923287-50-7, Catechol O-methyltransferase inhibitor

CAS: 923287-50-7 Cat. No.: O356703 Molecular Weight: 413.17 EC Number: 810-046-0

GRADE & PURITY Moligand™, ≥98%

Synonyms

5-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol | compound 37d [PMID: 20334432] | SCHEMBL539065 | ongentys | 5-(3-(2,5-DICHLORO-4,6-DIMETHYL-1-OXY-PYRIDIN-3-YL)-(1,2,4)OXADIAZOL-5-YL)-3-NITROBENZENE

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

5-[3-(2, 5-dichloro-4, 6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1, 2, 4-oxadiazol-5-yl]-3-nitrobenzene-1, 2-diol | compound 37d [PMID: 20334432] | SCHEMBL539065 | ongentys | 5-(3-(2, 5-DICHLORO-4, 6-DIMETHYL-1-OXY-PYRIDIN-3-YL)-(1, 2, 4)OXADIAZOL-5-YL)-3-NITROBENZENE

Specifications & Purity

Moligand™, ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Catechol O-methyltransferase inhibitor

Purity

≥98%

Product Properties

• ALogP: 3.4

Names and Identifiers

• Canonical Smiles: CC1=C(C(=[N+](C(=C1Cl)C)[O-])Cl)C2=NOC(=N2)C3=CC(=C(C(=C3)O)O)[N+](=O)[O-]
• IUPAC Name: 5-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
• InChIKey: ASOADIZOVZTJSR-UHFFFAOYSA-N
• 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
• Isomeric SMILES: CC1=C(C(=[N+](C(=C1Cl)C)[O-])Cl)C2=NOC(=N2)C3=CC(=C(C(=C3)O)O)[N+](=O)[O-]
• Molecular Weight: 413.17
• Reaxy-Rn: 12984907
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12984907&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: Nitrophenols Nitrobenzenes Catechols Nitroaromatic compounds Polyhalopyridines 1-hydroxy-2-unsubstituted benzenoids Methylpyridines 1-hydroxy-4-unsubstituted benzenoids 2-halopyridines Aryl chlorides Pyridinium derivatives Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organic oxoazanium compounds Organonitrogen compounds Organic salts Organooxygen compounds Organochlorides Hydrocarbon derivatives Organic oxides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Nitrophenol - Nitrobenzene - Catechol - Nitroaromatic compound - Polyhalopyridine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - 2-halopyridine - Methylpyridine - Phenol - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridine - Pyridinium - Benzenoid - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Oxacycle - Azacycle - Organic oxoazanium - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organohalogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Organic salt - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

COMT Tclin Catechol O-methyltransferase (5 Activities)

Discover Target: COMT

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

COMT Tclin Catechol O-methyltransferase (404 Activities)

Discover Target: COMT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 413.200 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 411.998 Da
• Monoisotopic Mass: 411.998 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 557.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Xiaoyu Zhu, Yahui Shang, Heng Ni, Yuwei Wang, Chuang Ban, Zhenyan Cui, Sitong Dong, Yu Shi, Dajing Xia, Yihua Wu.  (2026)  Environmentally Relevant Concentrations of DCOIT impaired lifespan and healthspan in Caenorhabditis elegans.  Journal of Environmental Sciences,      [PMID:] [10.1016/j.jes.2026.02.008]