Lesinurad sodium - ≥95% , CAS No.1151516-14-1

CAS: 1151516-14-1 Cat. No.: L413240 Molecular Weight: 426.26

GRADE & PURITY ≥95%

Synonyms

RDEA 594 sodium | RDEA594 SODIUM | RDEA-594 sodium | MFCD24444603 | LESINURAD SODIUM [WHO-DD] | SB16706 | Sodium 2-((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3- yl)sulfanyl)acetate | UNII-25UH266CV3 | AS-74847 | Lesinurad sodium | AKOS027

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Lesinurad sodium Lesinurad (Selexipag, RDEA-594) sodium (Zurampic) is a selective uric acid reabsorption inhibitor (SURI) under investigation for treatment of gout. Lesinurad sodium inhibits the uric acid transporter URAT1 and Kidney transporter OAT with IC50/Km of 4.3 μM/0.85 μM and 3.5 μM/2 μM for OAT1 and OAT3, respectively.

Targets

URAT1 ; OAT1 (Cell-free assay); OAT3 (Cell-free assay); OAT3 (Cell-free assay); OAT1 (Cell-free assay) ; 0.85 μM(Km); 2 μM(Km); 3.5 μM; 4.3 μM

Specifications

Synonyms

RDEA 594 sodium | RDEA594 SODIUM | RDEA-594 sodium | MFCD24444603 | LESINURAD SODIUM [WHO-DD] | SB16706 | Sodium 2-((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1, 2, 4-triazol-3- yl)sulfanyl)acetate | UNII-25UH266CV3 | AS-74847 | Lesinurad sodium | AKOS027

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Lesinurad (Selexipag, RDEA-594) sodium (Zurampic) is a selective uric acid reabsorption inhibitor (SURI) under investigation for treatment of gout. Lesinurad sodium inhibits the uric acid transporter URAT1 and Kidney transporter OAT with IC50/Km of 4.3 μM

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.

Purity

≥95%

Product Properties

• ALogP: 2.783
• hba_count: 2
• Rotatable Bond: 5

Names and Identifiers

• Pubchem Sid: 488201789
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201789
• Canonical Smiles: C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NN=C4Br)SCC(=O)[O-].[Na+]
• IUPAC Name: sodium;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
• InChIKey: FVYMVLTWIBGEMC-UHFFFAOYSA-M
• INCHI: 1S/C17H14BrN3O2S.Na/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14;/h1-4,7-8,10H,5-6,9H2,(H,22,23);/q;+1/p-1
• Isomeric SMILES: C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NN=C4Br)SCC(=O)[O-].[Na+]
• Molecular Weight: 426.26
• Reaxy-Rn: 19298555
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19298555&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Naphthalenes Alkylarylthioethers Aryl bromides Heteroaromatic compounds Carboxylic acid salts Sulfenyl compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic metal halides Organic zwitterions Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic sodium salts Organobromides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Naphthalene - Aryl thioether - Alkylarylthioether - Aryl bromide - Aryl halide - Benzenoid - Heteroaromatic compound - Carboxylic acid salt - Carboxylic acid derivative - Organic metal halide - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Azacycle - Organic alkali metal salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organic zwitterion - Organic oxygen compound - Carbonyl group - Organic salt - Organic sodium salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
• 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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 85 mg/mL (199.4 mM); Ethanol: 85 mg/mL (199.4 mM); Water: 8 mg/mL (18.76 mM)
• DMSO(mg / mL) Max Solubility: 85
• DMSO(mM) Max Solubility: 199.408811523483
• Water(mg / mL) Max Solubility: 8
• Water(mM) Max Solubility: 18.7678881433867
• Molecular Weight: 426.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 424.981 Da
• Monoisotopic Mass: 424.981 Da
• Topological Polar Surface Area: 96.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 485.000
• 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: 2

XLogP3