A 839977 - Moligand™, ≥98% , Antagonist of P2X7, CAS No.870061-27-1, Antagonist of P2X7

CAS: 870061-27-1 Cat. No.: A288077 Peso molecular: 413.26

GRADE & PURITY Moligand™, ≥98%

Synonyms

1-(2,3-diclorofenil)-N-[[2-(2-piridiniloxi)fenil]metil]-1H-tetrazol-5-amina

Storage

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Descripción general

A 839977 es un antagonista selectivo del receptor P2X7 con actividad antiinflamatoria y analgésica que inhibe el eflujo de calcio inducido por BzATP del receptor P2X7 para el estudio de la fibrosis renal.

Specifications

Sinónimos

1-(2, 3-diclorofenil)-N-[[2-(2-piridiniloxi)fenil]metil]-1H-tetrazol-5-amina

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

Potente antagonista de P2X7; bloquea el influjo de calcio provocado por BzATP en los receptores P2X7 recombinantes de humanos, ratas y ratones (los valores IC50 son 20, 42 y 150 nM respectivamente). Muestra efectos antinociceptivos en modelos de dolor inf

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of P2X7

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)CNC2=NN=NN2C3=C(C(=CC=C3)Cl)Cl)OC4=CC=CC=N4
• IUPAC Name: 1-(2,3-dichlorophenyl)-N-[(2-pyridin-2-yloxyphenyl)methyl]tetrazol-5-amine
• InChIKey: GMVNBKZQJFRFAR-UHFFFAOYSA-N
• INCHI: 1S/C19H14Cl2N6O/c20-14-7-5-8-15(18(14)21)27-19(24-25-26-27)23-12-13-6-1-2-9-16(13)28-17-10-3-4-11-22-17/h1-11H,12H2,(H,23,24,26)
• Isómeros SMILES: C1=CC=C(C(=C1)CNC2=NN=NN2C3=C(C(=CC=C3)Cl)Cl)OC4=CC=CC=N4
• Peso molecular: 413.26
• Reaxy-Rn: 12477662
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12477662&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Dichlorobenzenes Benzylamines Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organochlorides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Phenyltetrazole - Benzylamine - Phenoxy compound - 1,2-dichlorobenzene - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Azacycle - Ether - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group.
• 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)

P2RX7 Tchem P2X purinoceptor 7 (4 Activities)

Discover Target: P2RX7

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

P2RX7 Tchem P2X purinoceptor 7 (5534 Activities)

Discover Target: P2RX7

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

U2OS (164939 Activities)

Explore this target

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

HEK-293T (167025 Activities)

Explore this target

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

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

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 41.33, Max Conc. mM: 100
• Peso molecular: 413.300 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 412.061 Da
• Monoisotopic Mass: 412.061 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 489.000
• 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