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

CAS: 923287-50-7 Cat. No.: O356703 Formule: C₁₅H₁₀Cl₂N₄O₆ Poids moléculaire: 413.17 Numéro CE: 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

Synonymes

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

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Catechol O-methyltransferase inhibitor

Pureté

≥98%

Propriétés du produit

ALogP

3.4

Noms et identifiants

Pubchem Sid

528771319

Sourires canoniques

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

Isomères SMILES

CC1=C(C(=[N+](C(=C1Cl)C)[O-])Cl)C2=NOC(=N2)C3=CC(=C(C(=C3)O)O)[N+](=O)[O-]

Poids moléculaire

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
    • Classe Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 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