AZ 11645373 - Moligand™, ≥98%(HPLC) , Allosteric modulator of P2X7, CAS No.227088-94-0, Allosteric modulator of P2X7

CAS: 227088-94-0 Cat. No.: A287886 Molecular Weight: 463.51 EC Number: 636-580-2

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

3-(1-((3'-Nitro-[1,1'-biphenyl]-4-yl)oxy)-4-(pyridin-4-yl)butan-2-yl)thiazolidine-2,4-dione | GTPL4142 | 3-[1-[[(3'-NITRO[1,1'-BIPHENYL]-4-YL)OXY]METHYL]-3-(4-PYRIDINYL)PROPYL]-2,4-THIAZOLIDINEDIONE | SCHEMBL15015527 | 3-[1-[4-(3-nitrophenyl)phenoxy]-4-py

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Human P2X7 antagonist,potent and selective

Specifications

Synonyms

3-(1-((3'-Nitro-[1, 1'-biphenyl]-4-yl)oxy)-4-(pyridin-4-yl)butan-2-yl)thiazolidine-2, 4-dione | GTPL4142 | 3-[1-[[(3'-NITRO[1, 1'-BIPHENYL]-4-YL)OXY]METHYL]-3-(4-PYRIDINYL)PROPYL]-2, 4-THIAZOLIDINEDIONE | SCHEMBL15015527 | 3-[1-[4-(3-nitrophenyl)phenoxy]-4-py

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

AZ 11645373 is a potent and selective human P2X7 antagonist (KB values are 5 - 7 and > 10, 000 nM at hP2X7 and rP2X7 respectively) that is completely without effect at all other P2X subtypes. Inhibits BzATP-mediated calcium influx and inhibits ATP-mediated

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of P2X7

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504764873
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764873
• Canonical Smiles: C1C(=O)N(C(=O)S1)C(CCC2=CC=NC=C2)COC3=CC=C(C=C3)C4=CC(=CC=C4)[N+](=O)[O-]
• IUPAC Name: 3-[1-[4-(3-nitrophenyl)phenoxy]-4-pyridin-4-ylbutan-2-yl]-1,3-thiazolidine-2,4-dione
• InChIKey: VQEHBLGYANQWEA-UHFFFAOYSA-N
• INCHI: 1S/C24H21N3O5S/c28-23-16-33-24(29)26(23)21(7-4-17-10-12-25-13-11-17)15-32-22-8-5-18(6-9-22)19-2-1-3-20(14-19)27(30)31/h1-3,5-6,8-14,21H,4,7,15-16H2
• Isomeric SMILES: C1C(=O)N(C(=O)S1)C(CCC2=CC=NC=C2)COC3=CC=C(C=C3)C4=CC(=CC=C4)[N+](=O)[O-]
• Molecular Weight: 463.51
• Reaxy-Rn: 9588187
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9588187&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Phenoxy compounds Phenol ethers Alkyl aryl ethers Thiazolidinediones Pyridines and derivatives Dicarboximides Heteroaromatic compounds Thiocarbamic acid derivatives Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - Thiazolidinedione - Pyridine - Dicarboximide - Heteroaromatic compound - Thiazolidine - C-nitro compound - Organic nitro compound - Thiocarbamic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Ether - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Organic salt - Organic oxygen compound - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C 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

Associated Targets(Human)

P2RX7 Tchem P2X purinoceptor 7 (3 Activities)

Discover Target: P2RX7

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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 4.64, Max Conc. mM: 10
• Molecular Weight: 463.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 463.12 Da
• Monoisotopic Mass: 463.12 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 688.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1