JNJ 47965567 - Moligand™, ≥98%(HPLC) , Antagonist of P2X7, CAS No.1428327-31-4, Antagonist of P2X7

CAS: 1428327-31-4 Cat. No.: J286850 Molecular Weight: 488.64

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

JNJ-47965567 | 2-(Phenylthio)-N-[[tetrahydro-4-(4-phenyl-1-piperazinyl)-2H-pyran-4-yl]methyl]-3-pyridinecarboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product Describtion:

JNJ-47965567 is a centrally permeable, high-affinity, selective P2X7 antagonist, with pKis of 7.9 and 8.7 for human and rat P2X7, respectively. JNJ-47965567 can be used to probe the role of central P2X7 in rodent models of CNS pathophysiology.

Specifications

Synonyms

JNJ-47965567 | 2-(Phenylthio)-N-[[tetrahydro-4-(4-phenyl-1-piperazinyl)-2H-pyran-4-yl]methyl]-3-pyridinecarboxamide

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective P2X7antagonist (pIC50values are 8.3, 7.5 and 7.2 for human, mouse and rat receptors respectively). Selective over a panel of 50 other receptors, ion channels and transporters. ReducesBzATP-induced IL-1βrelease from monocytesin vitroan

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%(HPLC)

Names and Identifiers

• Pubchem Sid: 488202054
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202054
• Canonical Smiles: C1COCCC1(CNC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3)N4CCN(CC4)C5=CC=CC=C5
• IUPAC Name: N-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide
• InChIKey: XREFXUCWSYMIOG-UHFFFAOYSA-N
• INCHI: 1S/C28H32N4O2S/c33-26(25-12-7-15-29-27(25)35-24-10-5-2-6-11-24)30-22-28(13-20-34-21-14-28)32-18-16-31(17-19-32)23-8-3-1-4-9-23/h1-12,15H,13-14,16-22H2,(H,30,33)
• Isomeric SMILES: C1COCCC1(CNC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3)N4CCN(CC4)C5=CC=CC=C5
• MeSH Entry Terms: JNJ-47965567
• Molecular Weight: 488.64
• Reaxy-Rn: 23592485
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23592485&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Diarylthioethers Nicotinamides Aniline and substituted anilines Dialkylarylamines Thiophenol ethers N-alkylpiperazines Vinylogous thioesters Oxanes Heteroaromatic compounds Trialkylamines Amino acids and derivatives Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Dialkyl ethers Sulfenyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Diarylthioether - Pyridine carboxylic acid or derivatives - Pyridinecarboxamide - Nicotinamide - Thiophenol ether - Aryl thioether - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - Benzenoid - Monocyclic benzene moiety - Pyridine - Vinylogous thioester - Oxane - Heteroaromatic compound - Tertiary amine - Carboxamide group - Secondary carboxylic acid amide - Tertiary aliphatic amine - Amino acid or derivatives - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Sulfenyl compound - Thioether - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine 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 (6 Activities)

Discover Target: P2RX7

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

SLC6A4 Tclin Serotonin transporter (12625 Activities)

Discover Target: SLC6A4

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

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)

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

Liver microsomes (16955 Activities)

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

Liver (3974 Activities)

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

HEK-293T (167025 Activities)

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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

Rattus norvegicus (775804 Activities)

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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

Brain (1 Activities)

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

Plasma (328 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:1eq. HCl, Max Conc. mg/mL: 24.43, Max Conc. mM: 50; Solvent:DMSO, Max Conc. mg/mL: 48.86, Max Conc. mM: 100
• Molecular Weight: 488.600 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 488.225 Da
• Monoisotopic Mass: 488.225 Da
• Topological Polar Surface Area: 83.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 653.000
• 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