Gaboxadol Hydrochloride - ≥98%(HPLC) , CAS No.85118-33-8

CAS: 85118-33-8 Cat. No.: G134556 Molecular Weight: 176.6 EC Number: 285-687-7

GRADE & PURITY ≥98%(HPLC)

Synonyms

THIP hydrochloride | 478RVH3TVD | UNII-478RVH3TVD | SMR000875361 | 4,5,6,7-TETRAHYDROISOXAZOLO[5,4-C]PYRIDIN-3-OL HCL, GABOXADOL-HCL | 85118-33-8 (HCl) | T-101 | SR-01000075651-7 | AKOS024015212 | ISOXAZOLO(5,4-C)PYRIDIN-3(2H)-ONE, 4,5,6,7-TETRAHYDRO-, MO

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Product description：

Gaboxadol hydrochloride (Lu 02-030 hydrochloride) is a potent agonist of the GABAA receptor and an antagonist of GABAC receptors (IC50=25 μM). Gaboxadol hydrochloride displays a partial agonist efficacy on subunit α1β2γ2 with an ED50 value of 143 µM, a full agonist efficacy at α5 subunit (ED50=28-129 µM) and a superagonist efficacy at α4β3δ (ED50=6 µM). Gaboxadol hydrochloride is a non-opioid agent.

Application：

Gaboxadol hydrochloride has been used in cell migration and invasion assay to assess liver cancer cell migration.

Specifications

Synonyms

THIP hydrochloride | 478RVH3TVD | UNII-478RVH3TVD | SMR000875361 | 4, 5, 6, 7-TETRAHYDROISOXAZOLO[5, 4-C]PYRIDIN-3-OL HCL, GABOXADOL-HCL | 85118-33-8 (HCl) | T-101 | SR-01000075651-7 | AKOS024015212 | ISOXAZOLO(5, 4-C)PYRIDIN-3(2H)-ONE, 4, 5, 6, 7-TETRAHYDRO-, MO

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Systemically active GABAAreceptor agonist and GABAA-ρreceptor antagonist. Displays antinociceptive, anticonvulsant and sedative effects. Hypnotic agent that enhances delta activity within non-REM sleep in rats.

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504763913
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763913
• Canonical Smiles: C1CNCC2=C1C(=O)NO2.Cl
• IUPAC Name: 4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-3-one;hydrochloride
• InChIKey: ZDZDSZQYRBZPNN-UHFFFAOYSA-N
• INCHI: 1S/C6H8N2O2.ClH/c9-6-4-1-2-7-3-5(4)10-8-6;/h7H,1-3H2,(H,8,9);1H
• Isomeric SMILES: C1CNCC2=C1C(=O)NO2.Cl
• Molecular Weight: 176.6
• Reaxy-Rn: 10026539
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10026539&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Isoxazoles Heteroaromatic compounds Lactams Oxacyclic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aralkylamine - Azole - Isoxazole - Heteroaromatic compound - Lactam - Secondary aliphatic amine - Oxacycle - Azacycle - Organoheterocyclic compound - Secondary amine - Hydrochloride - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl 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)

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

BLM Tchem Bloom syndrome protein (4248 Activities)

Discover Target: BLM

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

nfo Endonuclease 4 (425 Activities)

Discover Target: nfo

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 17.66, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 17.66, Max Conc. mM: 100
• Sensitivity: Light & Moisture sensitive
• Melt Point(°C): 236 °C
• Molecular Weight: 176.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 176.035 Da
• Monoisotopic Mass: 176.035 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 210.000
• 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