Gefapixant - Moligand™, ≥98% , Antagonist of P2X3, CAS No.1015787-98-0, Antagonist of P2X3

CAS: 1015787-98-0 Cat. No.: G413575 Peso molecular: 353.4 Número EC: 823-334-6

GRADE & PURITY Moligand™, ≥98%

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)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

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

Specifications

Sinónimos

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)

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

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

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of P2X3

Pureza

≥98%

Propiedades del producto

• ALogP: 1.061
• hba_count: 6
• Recuento HBD: 3
• Enlace rotable: 5

Nombres e identificadores

• Pubchem Sid: 504769809
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769809
• Sonrisas canónicas: CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)S(=O)(=O)N)OC
• IUPAC Name: 5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylbenzenesulfonamide
• InChIKey: HLWURFKMDLAKOD-UHFFFAOYSA-N
• 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)
• Isómeros SMILES: CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)S(=O)(=O)N)OC
• CAS alternativo: 1015787-98-0
• Términos de entrada MeSH: 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
• Peso molecular: 353.4
• Reaxy-Rn: 13110432
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13110432&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

P2RX3 Tclin P2X purinoceptor 3 (2 Activities)

Discover Target: P2RX3

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

Homo sapiens (32628 Activities)

Explore this target

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

Objetivos asociados (no humanos)

P2rx3 P2X purinoceptor 3 (632 Activities)

Discover Target: P2rx3

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 71 mg/mL (200.9 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/ml) Solubilidad máxima: 71
• DMSO (mM) Solubilidad máxima: 200.905489530277
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 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