Topiroxostat - Moligand™, ≥98% , Xanthine dehydrogenase inhibitor, CAS No.577778-58-6, Xanthine dehydrogenase inhibitor

CAS: 577778-58-6 Cat. No.: T304047 Peso molecular: 248.24 PubChem CID: 5288320

GRADE & PURITY Moligand™, ≥98%

Synonyms

4-(5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl)picolinonitrile | 2-Pyridinecarbonitrile, 4-[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]- | AKOS026750465 | UBVZQGOVTLIHLH-UHFFFAOYSA-N | FYX 051 | GTPL10592 | 4-[5-PYRIDIN-4-YL-1H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE-2-CARBO

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Descripción general

Topiroxostat is a xanthine oxidoreductase (XOR) inhibitor。Topiroxostat exhibits weak CYP3A4-inhibitory activity (18.6%). 

Specifications

Sinónimos

4-(5-(pyridin-4-yl)-1H-1, 2, 4-triazol-3-yl)picolinonitrile | 2-Pyridinecarbonitrile, 4-[5-(4-pyridinyl)-1H-1, 2, 4-triazol-3-yl]- | AKOS026750465 | UBVZQGOVTLIHLH-UHFFFAOYSA-N | FYX 051 | GTPL10592 | 4-[5-PYRIDIN-4-YL-1H-[1, 2, 4]TRIAZOL-3-YL]-PYRIDINE-2-CARBO

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Desiccated

Enviado en

Ice chest + Ice pads

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

Xanthine dehydrogenase inhibitor

Pureza

≥98%

Propiedades del producto

• ALogP: 1.2

Nombres e identificadores

• Pubchem Sid: 504763515
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763515
• Sonrisas canónicas: C1=CN=CC=C1C2=NC(=NN2)C3=CC(=NC=C3)C#N
• IUPAC Name: 4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile
• InChIKey: UBVZQGOVTLIHLH-UHFFFAOYSA-N
• INCHI: 1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)
• Isómeros SMILES: C1=CN=CC=C1C2=NC(=NN2)C3=CC(=NC=C3)C#N
• CAS alternativo: 577778-58-6
• PubChem CID: 5288320
• Términos de entrada MeSH: 4-(5-pyridin-4-yl-1H-(1,2,4) triazol-3-yl)pyridine-2-carbonitrile;FYX-051;topiroxostat
• Peso molecular: 248.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridyltriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridyltriazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridyl-1,2,4-triazoles
• Alternative Parents: Triazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridyl-1,2,4-triazole - Heteroaromatic compound - 1,2,4-triazole - Triazole - Azole - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring.
• 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)

XDH Tclin Xanthine dehydrogenase/oxidase (1 Activities)

Discover Target: XDH

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

XDH Tclin Xanthine dehydrogenase (1038 Activities)

Discover Target: XDH

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

ABCG2 Tchem ATP-binding cassette sub-family G member 2 (4927 Activities)

Discover Target: ABCG2

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: 248.240 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 248.081 Da
• Monoisotopic Mass: 248.081 Da
• Topological Polar Surface Area: 91.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 344.000
• 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. Jia-hong Liang, Xiao-lei Yi, Jia-min Gong, Zuo Du.  (2024)  Evaluation of the inhibitory effects of antigout drugs on human carboxylesterases in vitro.  TOXICOLOGY IN VITRO,      [PMID:38670244] [10.1016/j.tiv.2024.105833]