Epaminurad - Moligand™,≥98% , CAS No.1198153-15-9

CAS: 1198153-15-9 Cat. No.: E646798 Molecular Weight: 414.05

GRADE & PURITY Moligand™, ≥98%

Synonyms

EX-A4697 | UNII-0YP1ME85GH | Epaminurad;UR-1102;UR1102 | (3,5-dibromo-4-hydroxyphenyl)(2H-pyrido[4,3-b][1,4]oxazin-4(3H)-yl)methanone | AKOS040748326 | UR-1102 | BCP30414 | UR 1102 | MS-27164 | (3,5-Dibromo-4-hydroxyphenyl)(2,3-dihydro-4H-pyrido(4,3-b)-1,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

EX-A4697 | UNII-0YP1ME85GH | Epaminurad;UR-1102;UR1102 | (3, 5-dibromo-4-hydroxyphenyl)(2H-pyrido[4, 3-b][1, 4]oxazin-4(3H)-yl)methanone | AKOS040748326 | UR-1102 | BCP30414 | UR 1102 | MS-27164 | (3, 5-Dibromo-4-hydroxyphenyl)(2, 3-dihydro-4H-pyrido(4, 3-b)-1,

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Epaminurad (UR-1102) is a potent and selective URAT1 (urate transporter 1) inhibitor, with a K i of 0.057 μM. Epaminurad quite modestly inhibits OAT1 and OAT3 (organic anion transporter). Epaminurad is a uricosuric agent.

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

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COC2=C(N1C(=O)C3=CC(=C(C(=C3)Br)O)Br)C=NC=C2
• IUPAC Name: (3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)methanone
• InChIKey: ZMVGQIIOXCGAFV-UHFFFAOYSA-N
• INCHI: 1S/C14H10Br2N2O3/c15-9-5-8(6-10(16)13(9)19)14(20)18-3-4-21-12-1-2-17-7-11(12)18/h1-2,5-7,19H,3-4H2
• Isomeric SMILES: C1COC2=C(N1C(=O)C3=CC(=C(C(=C3)Br)O)Br)C=NC=C2
• Alternate CAS: 1198153-15-9；1198153-46-6
• MeSH Entry Terms: (3,5-dibromo-4-hydroxyphenyl)(2,3-dihydro-4H-pyrido(4,3-b)(1,4)oxazin-4-yl)methanone;UR-1102
• Molecular Weight: 414.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 3-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 3-halobenzoic acids and derivatives
• Alternative Parents: Benzamides O-bromophenols Benzoyl derivatives Alkyl aryl ethers Bromobenzenes Pyridines and derivatives Aryl bromides Tertiary carboxylic acid amides Heteroaromatic compounds Tertiary amines Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Organic oxides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Benzamide - 2-bromophenol - 2-halophenol - Benzoyl - Alkyl aryl ether - Halobenzene - Phenol - Bromobenzene - Pyridine - Aryl bromide - Aryl halide - Tertiary carboxylic acid amide - Heteroaromatic compound - Tertiary amine - Amino acid or derivatives - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organooxygen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the 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)

SLC22A12 Tclin Solute carrier family 22 member 12 (1 Activities)

Discover Target: SLC22A12

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

SLC22A12 Tclin Solute carrier family 22 member 12 (799 Activities)

Discover Target: SLC22A12

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

Associated Targets(non-human)

Slc22a6 Solute carrier family 22 member 6 (141 Activities)

Discover Target: Slc22a6

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 414.050 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 413.904 Da
• Monoisotopic Mass: 411.906 Da
• Topological Polar Surface Area: 62.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 386.000
• 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