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

CAS: 923287-50-7 Cat. No.: O356703 분자식: C₁₅H₁₀Cl₂N₄O₆ 분자량: 413.17 EC 번호: 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

동의어

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

사양 및 순도

Moligand™, ≥98%

보관 조건

Store at 2-8°C

배송

Wet ice

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등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Catechol O-methyltransferase inhibitor

순수함

≥98%

제품 특성

• ALogP: 3.4

이름과 식별자

• Pubchem Sid: 528771319
• 정식 스마일: 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
• 이성체 SMILES: CC1=C(C(=[N+](C(=C1Cl)C)[O-])Cl)C2=NOC(=N2)C3=CC(=C(C(=C3)O)O)[N+](=O)[O-]
• 분자량: 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
    • 분류 Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 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

참고 문헌

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]