GRADE & PURITY ≥98%(HPLC)

Synonyms

AKOS024456513 | DTXSID30149193 | 1-(2-(Bis(4-(trifluoromethyl)phenyl)methoxy)ethyl)-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid hydrochloride | 1-(2-(BIS(4-(TRIFLUOROMETHYL)PHENYL)METHOXY)ETHYL)-1,2,5,6-TETRAHYDRO-3-PYRIDINECARBOXYLIC ACID MONOHYDROCHLOR

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

AKOS024456513 | DTXSID30149193 | 1-(2-(Bis(4-(trifluoromethyl)phenyl)methoxy)ethyl)-1, 2, 5, 6-tetrahydro-3-pyridinecarboxylic acid hydrochloride | 1-(2-(BIS(4-(TRIFLUOROMETHYL)PHENYL)METHOXY)ETHYL)-1, 2, 5, 6-TETRAHYDRO-3-PYRIDINECARBOXYLIC ACID MONOHYDROCHLOR

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Selective inhibitor of the GABA transporter GAT-1 (IC50values are 0.26 and 1.2μM at cloned human and rat GAT-1 respectively). Displays over 200-fold selectivity over GAT-2 and GAT-3. Centrally active upon systemic administrationin vivo. Anticonvulsive and

Storage

Room temperature, Desiccated

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1CN(CC(=C1)C(=O)O)CCOC(C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F.Cl
• IUPAC Name: 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
• InChIKey: NUQWSOWKRTZJTO-UHFFFAOYSA-N
• INCHI: 1S/C23H21F6NO3.ClH/c24-22(25,26)18-7-3-15(4-8-18)20(16-5-9-19(10-6-16)23(27,28)29)33-13-12-30-11-1-2-17(14-30)21(31)32;/h2-10,20H,1,11-14H2,(H,31,32);1H
• Isomeric SMILES: C1CN(CC(=C1)C(=O)O)CCOC(C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F.Cl
• Alternate CAS: 110283-79-9
• PubChem CID: 198692
• Molecular Weight: 509.87

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Trifluoromethylbenzenes Alkaloids and derivatives Benzylethers Hydropyridines Trialkylamines Amino acids Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Dialkyl ethers Hydrocarbon derivatives Carbonyl compounds Hydrochlorides Organic oxides Organofluorides Alkyl fluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Trifluoromethylbenzene - Benzylether - Alkaloid or derivatives - Hydropyridine - Amino acid or derivatives - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Amine - Alkyl halide - Alkyl fluoride - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Hydrochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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)

SLC6A1 Tclin GABA transporter 1 (308 Activities)

Discover Target: SLC6A1

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

Associated Targets(non-human)

Rodentia sp. (39 Activities)

Explore this target

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

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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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

Scn2a Sodium channel alpha subunits; brain (Types I, II, III) (344 Activities)

Discover Target: Scn2a

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

Slc6a11 GABA transporter (190 Activities)

Discover Target: Slc6a11

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:ethanol, Max Conc. mg/mL: None, Max Conc. mM: 10; Solvent:DMSO, Max Conc. mg/mL: None, Max Conc. mM: 100
• Sensitivity: Moisture sensitive
• Molecular Weight: 509.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 509.119 Da
• Monoisotopic Mass: 509.119 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 643.000
• 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