eliapixant - Moligand™ , Antagonist of P2X3, CAS No.1948229-21-7, Antagonist of P2X3

CAS: 1948229-21-7 Cat. No.: E610099 PubChem CID: 121397587

GRADE & PURITY Moligand™

Synonyms

EX-A5494 | SCHEMBL17823984 | 1948229-21-7 | WHO 11269 | US10174016, Example 11 | AKOS040759846 | BDBM319844 | Eliapixant [USAN:INN] | BAY 1817080 | 3-(5-METHYLTHIAZOL-2-YL)-5-((3R)-TETRAHYDROFURAN-3-YL)OXY-N-((1R)-1-(2-(TRIFLUOROMETHYL)PYRIMIDIN-5-YL)ETHY

Storage

Room temperature

Specifications

Synonyms

EX-A5494 | SCHEMBL17823984 | 1948229-21-7 | WHO 11269 | US10174016, Example 11 | AKOS040759846 | BDBM319844 | Eliapixant [USAN:INN] | BAY 1817080 | 3-(5-METHYLTHIAZOL-2-YL)-5-((3R)-TETRAHYDROFURAN-3-YL)OXY-N-((1R)-1-(2-(TRIFLUOROMETHYL)PYRIMIDIN-5-YL)ETHY

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of P2X3

Names and Identifiers

• Canonical Smiles: Cc1cnc(s1)c1cc(cc(c1)O[C@@H]1CCOC1)C(=O)N[C@H](C)c1cnc(nc1)C(F)(F)F
• IUPAC Name: 3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• InChIKey: GTQPEQGDLVSFJO-CXAGYDPISA-N
• INCHI: 1S/C22H21F3N4O3S/c1-12-8-26-20(33-12)15-5-14(6-18(7-15)32-17-3-4-31-11-17)19(30)29-13(2)16-9-27-21(28-10-16)22(23,24)25/h5-10,13,17H,3-4,11H2,1-2H3,(H,29,30)/t13-,17-/m1/s1
• Isomeric SMILES: CC1=CN=C(S1)C2=CC(=CC(=C2)O[C@@H]3CCOC3)C(=O)N[C@H](C)C4=CN=C(N=C4)C(F)(F)F
• PubChem CID: 121397587

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Pyrimidines and pyrimidine derivatives N-acyl amines Thiazoles Tetrahydrofurans Heteroaromatic compounds Imidothioesters Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Imidothioic acids and derivatives Dialkyl ethers Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Pyrimidine - N-acyl-amine - Heteroaromatic compound - Thiazole - Tetrahydrofuran - Azole - Imidothioester - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Imidothioic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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 (0 Activities)

Discover Target: P2RX3

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 478.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 478.129 Da
• Monoisotopic Mass: 478.129 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 665.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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