AF-353 - Moligand™, ≥98% , Antagonist of P2X3, CAS No.865305-30-2, Antagonist of P2X3

CAS: 865305-30-2 Cat. No.: A412365 Molecular Weight: 400.21

GRADE & PURITY Moligand™, ≥98%

Synonyms

5-[5-Iodo-4-methoxy-2-(propan-2-yl)phenoxy]pyrimidine-2,4-diamine | 2,4-Pyrimidinediamine, 5-[5-iodo-4-methoxy-2-(1-methylethyl)phenoxy]- | GTPL4125 | S0405 | BDBM50257636 | F0516 | SS-4681 | AKOS026750345 | (4-(morpholinomethyl)pbenyl)boronic acid | AF-3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

AF-353 AF-353 (Ro-4) is a potent, selective and orally bioavailable antagonist of P2X3 receptor and P2X2/3 receptor with pIC50 of 8.06, 8.05 and 7.41 for human P2X3, rat P2X3 and human P2X2/3, respectively.

Targets

hP2X3 (Cell-free assay); rP2X3 (Cell-free assay); hP2X2/3 (Cell-free assay) 8.06(pIC50); 8.05(pIC50); 7.41(pIC50)

Specifications

Synonyms

5-[5-Iodo-4-methoxy-2-(propan-2-yl)phenoxy]pyrimidine-2, 4-diamine | 2, 4-Pyrimidinediamine, 5-[5-iodo-4-methoxy-2-(1-methylethyl)phenoxy]- | GTPL4125 | S0405 | BDBM50257636 | F0516 | SS-4681 | AKOS026750345 | (4-(morpholinomethyl)pbenyl)boronic acid | AF-3

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

AF-353 (Ro-4) is a potent, selective and orally bioavailable antagonist of P2X3 receptor and P2X2/3 receptor with pIC50 of 8.06, 8.05 and 7.41 for human P2X3, rat P2X3 and human P2X2/3, respectively.

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%

Product Properties

• ALogP: 2.934
• hba_count: 4
• HBD Count: 2
• Rotatable Bond: 4

Names and Identifiers

• Pubchem Sid: 504767990
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767990
• Canonical Smiles: CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)I)OC
• IUPAC Name: 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
• InChIKey: AATPYXMXFBBKFO-UHFFFAOYSA-N
• INCHI: 1S/C14H17IN4O2/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-12-6-18-14(17)19-13(12)16/h4-7H,1-3H3,(H4,16,17,18,19)
• Isomeric SMILES: CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)I)OC
• Molecular Weight: 400.21
• Reaxy-Rn: 10457650
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10457650&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Phenylpropanes Cumenes Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Aminopyrimidines and derivatives Iodobenzenes Imidolactams Aryl iodides Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Organoiodides Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Cumene - Phenylpropane - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aminopyrimidine - Iodobenzene - Halobenzene - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Aryl iodide - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Primary amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organoiodide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl 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 (2 Activities)

Discover Target: P2RX3

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

HRH2 Tclin Histamine H2 receptor (5428 Activities)

Discover Target: HRH2

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

HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

Discover Target: HTR2A

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

HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

Discover Target: HTR3A

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

P2RX5 Tchem P2X purinoceptor 5 (52 Activities)

Discover Target: P2RX5

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

P2RX4 Tchem P2X purinoceptor 4 (516 Activities)

Discover Target: P2RX4

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

P2RX1 Tchem P2X purinoceptor 1 (328 Activities)

Discover Target: P2RX1

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

HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)

Discover Target: HTR6

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

Caco-2 (12174 Activities)

Explore this target

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

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)

P2rx2 P2X purinoceptor 2 (106 Activities)

Discover Target: P2rx2

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

P2rx3 P2X purinoceptor 3 (632 Activities)

Discover Target: P2rx3

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

Canis familiaris (36305 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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: Solubility (25°C) In vitro DMSO: 100 mg/mL (249.86 mM); Ethanol: 4 mg/mL (9.99 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 100
• DMSO(mM) Max Solubility: 249.868818870093
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 400.210 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 400.04 Da
• Monoisotopic Mass: 400.04 Da
• Topological Polar Surface Area: 96.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 334.000
• 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