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Gefapixant - 10mM in DMSO, high purity , CAS No.1015787-98-0, Antagonist of P2X3
Basic Description
Synonyms
5-[(2,4-Diamino-5-pyrimidinyl)oxy]-4-isopropyl-2-methoxybenzenesulfonamide | AF9 | Lopac0_000838 | DB15097 | AC-35643 | Benzenesulfonamide, 5-[(2,4-diamino-5-pyrimidinyl)oxy]-2-methoxy-4-(1-methylethyl)- | s6664 | Tox21_303065 | Gefapixant(AF-219,MK-7264)
Specifications & Purity
Moligand™, 10mM in DMSO
Biochemical and Physiological Mechanisms
Gefapixant (AF-219, MK-7264, R1646, RG-1646, RO 4926219) is an orally active small molecule antagonist of human P2X3 receptor with IC50 of about 30 nM, 100–250 nM for recombinant hP2X3 homotrimers and hP2X2/3 heterotrimeric receptors, respectively. Gefapi
Storage Temp
Store at -80°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
Product Description
Information
Gefapixant Gefapixant (AF-219, MK-7264, R1646, RG-1646, RO 4926219) is an orally active small molecule antagonist of human P2X3 receptor with IC50 of about 30 nM, 100–250 nM for recombinant hP2X3 homotrimers and hP2X2/3 heterotrimeric receptors , respectively. Gefapixant has shown promise for the treatment of refractory and unexplained chronic cough.
Targets
hP2X3 (Cell-free assay); hP2X2/3 (Cell-free assay) 30 nM; 100-250 nM
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Ethers
Intermediate Tree Nodes
Not available
Direct Parent
Diarylethers
Alternative Parents
Benzenesulfonamides Phenylpropanes Cumenes Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Aminopyrimidines and derivatives Organosulfonamides Imidolactams Aminosulfonyl compounds Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Primary amines
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Diaryl ether - Benzenesulfonamide - Benzenesulfonyl group - Cumene - Phenylpropane - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Organosulfonic acid amide - Pyrimidine - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Amine - Organic nitrogen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Primary amine - 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.
Product Properties
ALogP
1.061
hba_count
6
HBD Count
3
Rotatable Bond
5
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylbenzenesulfonamide
INCHI
InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19)
InChIKey
HLWURFKMDLAKOD-UHFFFAOYSA-N
Smiles
CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)S(=O)(=O)N)OC
Isomeric SMILES
CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)S(=O)(=O)N)OC
Alternate CAS
1015787-98-0
MeSH Entry Terms
5-((2,4-Diamino-5-pyrimidinyl)oxy)-4-isopropyl-2-methoxybenzenesulfonamide;AF-219;Benzenesulfonamide, 5-((2,4-diamino-5-pyrimidinyl)oxy)-2-methoxy-4-(1-methylethyl)-;Gefapixant;MK-7264
Molecular Weight
353.4
Reaxy-Rn
13110432
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13110432&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
DMSO(mg / mL) Max Solubility
71
DMSO(mM) Max Solubility
200.905489530277
Water(mg / mL) Max Solubility
＜1
Molecular Weight
353.400 g/mol
XLogP3
0.700
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
9
Rotatable Bond Count
5
Exact Mass
353.116 Da
Monoisotopic Mass
353.116 Da
Topological Polar Surface Area
165.000 Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
512.000
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
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