Xaliproden hydrochloride - ≥98% , CAS No.90494-79-4

CAS: 90494-79-4 Cat. No.: X288237 Molecular Weight: 417.89 EC Number: 635-870-6 PubChem CID: 128918

GRADE & PURITY ≥98%

Synonyms

NCGC00167574-01 | Xaliproden hydrochloride (JAN) | MS-27295 | Tox21_112567_1 | 1-[2-(2-naphthyl)ethyl]-4-(3-trifluoromethylphenyl)-1,2,3,6-tetrahydropyridine hydrochloride | 90494-79-4 (HCl) | Q27258737 | FT-0642171 | 7-Chloro-5-(2-fluorophenyl)-1-methyl-

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Xaliproden hydrochloride (SR57746A) is a potent, selective and orally active agonist of 5-HT1A receptor, shows a high affinity for 5-HT1A specific binding sites in the rat hippocampus (IC50=3 nM). Xaliproden hydrochloride is also a selective antagonist of dopamine D2 receptor, has moderate affinity (IC50=0.1-1 μM). Xaliproden hydrochloride exhibits anti-depression and anti-anxiety effects, and it may possess therapeutic potential for the research of neurodegenerative diseases.

Specifications

Synonyms

NCGC00167574-01 | Xaliproden hydrochloride (JAN) | MS-27295 | Tox21_112567_1 | 1-[2-(2-naphthyl)ethyl]-4-(3-trifluoromethylphenyl)-1, 2, 3, 6-tetrahydropyridine hydrochloride | 90494-79-4 (HCl) | Q27258737 | FT-0642171 | 7-Chloro-5-(2-fluorophenyl)-1-methyl-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Orally active, full agonist at 5-HT1Areceptors. Binds rat 5-HT1Awith high affinity (Ki= 2.0 nM) and is > 300-fold selective over other 5-HT receptor subtypes (IC50> 650 nM). Increases motoneuron survival and promotes effects of NGF on neurite outgrowthin

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.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CC=C1C2=CC(=CC=C2)C(F)(F)F)CCC3=CC4=CC=CC=C4C=C3.Cl
• IUPAC Name: 1-(2-naphthalen-2-ylethyl)-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride
• InChIKey: WVHBEIJGAINUBW-UHFFFAOYSA-N
• INCHI: 1S/C24H22F3N.ClH/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18;/h1-9,11,16-17H,10,12-15H2;1H
• Isomeric SMILES: C1CN(CC=C1C2=CC(=CC=C2)C(F)(F)F)CCC3=CC4=CC=CC=C4C=C3.Cl
• WGK Germany: 3
• RTECS: UT8405666
• PubChem CID: 128918
• Molecular Weight: 417.89

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Trifluoromethylbenzenes Phenethylamines Aralkylamines Hydropyridines Trialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Trifluoromethylbenzene - Phenethylamine - Aralkylamine - Monocyclic benzene moiety - Hydropyridine - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Amine - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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(non-human)

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:DMSO, Max Conc. mg/mL: 41.79, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 8.36, Max Conc. mM: 20
• Sensitivity: Moisture sensitive
• Molecular Weight: 417.900 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 417.147 Da
• Monoisotopic Mass: 417.147 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 540.000
• 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