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

CAS: 923287-50-7 Cat. No.: O356703 Peso molecular: 413.17 Número EC: 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

Sinónimos

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

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Catechol O-methyltransferase inhibitor

Pureza

≥98%

Propiedades del producto

• ALogP: 3.4

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: CC1=C(C(=[N+](C(=C1Cl)C)[O-])Cl)C2=NOC(=N2)C3=CC(=C(C(=C3)O)O)[N+](=O)[O-]
• Peso molecular: 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
    • Clase Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Objetivos asociados (no humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 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

Referencias

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]