WAY 213613 - Moligand™, ≥98% , Inhibitor of Excitatory amino acid transporter 2, CAS No.868359-05-1, Inhibitor of Excitatory amino acid transporter 2

CAS: 868359-05-1 Cat. No.: W287949 Molecular Weight: 415.19 EC Number: 687-061-2 PubChem CID: 11531745

GRADE & PURITY Moligand™, ≥98%

Synonyms

(2S)-2-amino-3-{[4-(2-bromo-4,5-difluorophenoxy)phenyl]carbamoyl}propanoic acid | Q7946882 | WAY-213613, >=98% (HPLC) | GTPL4531 | HY-107523 | 8QTE6AZR4F | N-[4-(2-Bromo-4,5-difluorophenoxy)phenyl]-L-asparagine | N4-[4-(2-Bromo-4,5-difluorophenoxy)phenyl)

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

WAY 213613 is a selective non-substrate inhibitor of EAAT2. It is used in the methods of treating or inhibiting onset of Huntington's disease with gene modulatory compounds.

Specifications

Synonyms

(2S)-2-amino-3-{[4-(2-bromo-4, 5-difluorophenoxy)phenyl]carbamoyl}propanoic acid | Q7946882 | WAY-213613, >=98% (HPLC) | GTPL4531 | HY-107523 | 8QTE6AZR4F | N-[4-(2-Bromo-4, 5-difluorophenoxy)phenyl]-L-asparagine | N4-[4-(2-Bromo-4, 5-difluorophenoxy)phenyl)

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Potent, non-substrate inhibitor of EAAT2 (GLT-1) that displays > 44-fold selectivity over EAAT1 and EAAT3 (IC50values are 85, 3787 and 5004 nM for EAAT2, EAAT3 and EAAT1 respectively). Exhibits no activity towards ionotropic and metabotropic glutamate rec

Storage

Store at -20°C, Desiccated

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

Mechanism of action

Inhibitor of Excitatory amino acid transporter 2

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1NC(=O)CC(C(=O)O)N)OC2=CC(=C(C=C2Br)F)F
• IUPAC Name: (2S)-2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid
• InChIKey: BNYDDAAZMBUFRG-ZDUSSCGKSA-N
• INCHI: 1S/C16H13BrF2N2O4/c17-10-5-11(18)12(19)6-14(10)25-9-3-1-8(2-4-9)21-15(22)7-13(20)16(23)24/h1-6,13H,7,20H2,(H,21,22)(H,23,24)/t13-/m0/s1
• Isomeric SMILES: C1=CC(=CC=C1NC(=O)C[C@@H](C(=O)O)N)OC2=CC(=C(C=C2Br)F)F
• WGK Germany: 3
• PubChem CID: 11531745
• Molecular Weight: 415.19

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromodiphenyl ethers
• Alternative Parents: Asparagine and derivatives Diarylethers L-alpha-amino acids Anilides Phenoxy compounds Phenol ethers N-arylamides Fluorobenzenes Bromobenzenes Aryl bromides Aryl fluorides Fatty amides Secondary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organobromides Organofluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromodiphenyl ether - Asparagine or derivatives - Diaryl ether - Alpha-amino acid - Alpha-amino acid or derivatives - L-alpha-amino acid - Anilide - Phenoxy compound - Phenol ether - N-arylamide - Fluorobenzene - Bromobenzene - Halobenzene - Fatty amide - Aryl fluoride - Aryl halide - Fatty acyl - Aryl bromide - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Amino acid - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Organobromide - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organohalogen compound - Amine - Organic oxide - Primary aliphatic amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromodiphenyl ethers. These are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo 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

Associated Targets(Human)

SLC1A3 Tchem Excitatory amino acid transporter 1 (2 Activities)

Discover Target: SLC1A3

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

SLC1A2 Tchem Excitatory amino acid transporter 2 (5 Activities)

Discover Target: SLC1A2

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

SLC1A1 Tchem Excitatory amino acid transporter 3 (527 Activities)

Discover Target: SLC1A1

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

SLC1A3 Tchem Excitatory amino acid transporter 1 (586 Activities)

Discover Target: SLC1A3

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Slc1a2 Excitatory amino acid transporter 2 (39 Activities)

Discover Target: Slc1a2

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

Slc1a6 Excitatory amino acid transporter 4 (71 Activities)

Discover Target: Slc1a6

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:1eq. NaOH, Max Conc. mg/mL: 41.51, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 41.51, Max Conc. mM: 100
• Molecular Weight: 415.190 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 414.003 Da
• Monoisotopic Mass: 414.003 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 477.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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