Etifoxine（HOE 36-801） - Moligand™, ≥95% , GABA-A receptor; anion channel antagonist, CAS No.21715-46-8, GABA-A receptor; anion channel antagonist

CAS: 21715-46-8 Cat. No.: E125860 Molecular Weight: 300.78 EC Number: 630-330-6 PubChem CID: 135413553

GRADE & PURITY Moligand™, ≥95%

Synonyms

MRF-0000029 | Etifoxine [INN:BAN:DCF] | SR-01000945088-1 | BRN 0548223 | Etifoxin | UNII-X24X82MX4X | Etifoxinum [INN-Latin] | HOE 36801 | HOE 36-801 | Etifoxine | 6-Chloro-N-ethyl-4-methyl-4-phenyl-4H-benzo[d][1,3]oxazin-2-amine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

MRF-0000029 | Etifoxine [INN:BAN:DCF] | SR-01000945088-1 | BRN 0548223 | Etifoxin | UNII-X24X82MX4X | Etifoxinum [INN-Latin] | HOE 36801 | HOE 36-801 | Etifoxine | 6-Chloro-N-ethyl-4-methyl-4-phenyl-4H-benzo[d][1, 3]oxazin-2-amine

Specifications & Purity

Moligand™, ≥95%

Biochemical and Physiological Mechanisms

Etifoxine is potentiator of GABAA receptor function in cultured neurons. Etifoxine preferentially acts on β2 or β3 subunit-containing GABAA receptors. Etifoxine exhibits anxiolytic activity in rodents and humans with no sedative

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

ANTAGONIST

Mechanism of action

GABA-A receptor; anion channel antagonist

Purity

≥95%

Product Properties

• ALogP: 4.1

Names and Identifiers

• Canonical Smiles: CCN=C1NC2=C(C=C(C=C2)Cl)C(O1)(C)C3=CC=CC=C3
• IUPAC Name: 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine
• InChIKey: IBYCYJFUEJQSMK-UHFFFAOYSA-N
• INCHI: 1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)
• Isomeric SMILES: CCN=C1NC2=C(C=C(C=C2)Cl)C(O1)(C)C3=CC=CC=C3
• PubChem CID: 135413553
• Molecular Weight: 300.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Benzene and substituted derivatives Aryl chlorides Isoureas Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Isourea - Oxacycle - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
• 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)

Caco-2 (12174 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Gabrp GABA-A receptor; anion channel (5731 Activities)

Discover Target: Gabrp

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO
• Molecular Weight: 300.800 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 300.103 Da
• Monoisotopic Mass: 300.103 Da
• Topological Polar Surface Area: 33.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 394.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1