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

CAS: 870061-27-1 Cat. No.: A288077 Molecular Weight: 413.26

GRADE & PURITY Moligand™, ≥98%

Synonyms

1-(2,3-Dichlorophenyl)-N-[[2-(2-pyridinyloxy)phenyl]methyl]-1H-tetrazol-5-amine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

A 839977 is a selective P2X7 receptor antagonist with anti-inflammatory and analgesic activity that inhibits BzATP-induced calcium efflux from the P2X7 receptor for the study of renal fibrosis.

Specifications

Synonyms

1-(2, 3-Dichlorophenyl)-N-[[2-(2-pyridinyloxy)phenyl]methyl]-1H-tetrazol-5-amine

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Potent P2X7antagonist; blocks BzATP-evoked calcium influx at recombinant human, rat and mouse P2X7receptors (IC50values are 20, 42 and 150 nM respectively). Displays antinociceptive effects in rat and mice models of inflammatory pain. CNS penetrant.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of P2X7

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: C1=CC=C(C(=C1)CNC2=NN=NN2C3=C(C(=CC=C3)Cl)Cl)OC4=CC=CC=N4
• Molecular Weight: 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
    • Class Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 41.33, Max Conc. mM: 100
• Molecular Weight: 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