RO-3 - Moligand™, ≥98%(HPLC) , Antagonist of P2X3, CAS No.1026582-88-6, Antagonist of P2X3

CAS: 1026582-88-6 Cat. No.: R288608 Molecular Weight: 302.37 PubChem CID: 11289644

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

5-[[4,5-Dimethoxy-2-(methylethyl)phenyl]methyl]-2,4-pyrimidinediamine | 5-(2-isopropyl-4,5-dimethoxybenzyl)pyrimidine-2,4-diamine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

RO3 is a selective antagonist of homomeric P2X3 and heteromeric P2X2/3 receptor

Specifications

Synonyms

5-[[4, 5-Dimethoxy-2-(methylethyl)phenyl]methyl]-2, 4-pyrimidinediamine | 5-(2-isopropyl-4, 5-dimethoxybenzyl)pyrimidine-2, 4-diamine

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Selective homotypic P2X3 and heterotypic P2X2/3 receptor antagonist (pIC50 7.0 and 5.9, respectively), inactive at P2X1, P2X2, P2X4, P2X5 and P2X7 receptors (IC50 > 10 μM). Attenuates nociceptive sensitivity in an animal model of pain

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 P2X3

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504766254
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766254
• Canonical Smiles: CC(C)C1=CC(=C(C=C1CC2=CN=C(N=C2N)N)OC)OC
• IUPAC Name: 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
• InChIKey: PYNPWUIBJMVRIG-UHFFFAOYSA-N
• INCHI: 1S/C16H22N4O2/c1-9(2)12-7-14(22-4)13(21-3)6-10(12)5-11-8-19-16(18)20-15(11)17/h6-9H,5H2,1-4H3,(H4,17,18,19,20)
• Isomeric SMILES: CC(C)C1=CC(=C(C=C1CC2=CN=C(N=C2N)N)OC)OC
• PubChem CID: 11289644
• Molecular Weight: 302.37

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenylpropanes Cumenes Phenoxy compounds Anisoles Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dimethoxybenzene - O-dimethoxybenzene - Cumene - Phenylpropane - Anisole - Phenoxy compound - Phenol ether - Aminopyrimidine - Alkyl aryl ether - Pyrimidine - Imidolactam - Heteroaromatic compound - Organoheterocyclic compound - Ether - Azacycle - Primary amine - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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)

P2RX3 Tclin P2X purinoceptor 3 (1 Activities)

Discover Target: P2RX3

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

P2RX2 Tchem P2X2/P2X3 heterotrimeric receptor (633 Activities)

Discover Target: P2RX2

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

Associated Targets(non-human)

P2rx3 P2X purinoceptor 3 (632 Activities)

Discover Target: P2rx3

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

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: 30.24, Max Conc. mM: 100
• Molecular Weight: 302.370 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 302.174 Da
• Monoisotopic Mass: 302.174 Da
• Topological Polar Surface Area: 96.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 342.000
• 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