AJ-76 HCL - Moligand™, ≥98% , Antagonist of D 3 receptor, CAS No.85378-82-1, Antagonist of D 3 receptor

CAS: 85378-82-1 Cat. No.: A337224 Formula: C₁₅H₂₃NO•HCl Molecular Weight: 269.81

GRADE & PURITY Moligand™, ≥98%

Synonyms

SCHEMBL276252 | AJ76(+) | AJ76-(+) | 5-methoxy-1-methyl-2-(n-propylamino)tetralin | (1S,2R)-(5-Methoxy-1-methyl-1,2,3,4-tetrahydro-naphthalen-2-yl)-propyl-amine | (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin | (1S,2R)-5-methoxy-1-methyl-N-propyl-1,2

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

AJ-76 HCL is a selective antagonist of dopamine autoreceptors, which displays a reduction in ventral firing rates of dopaminergic neurons. Studies indicate that AJ-76 HCL increases dopamine synthesis in the nigrostriatal system in neurons with partial lesions. It is known that the effects of AJ-76 HCL displays similar effects on dopamine receptors as cocaine. Based on these properties this compound is essential in studying the effects of cocaine on dopamine release from neurons.

Specifications

Synonyms

SCHEMBL276252 | AJ76(+) | AJ76-(+) | 5-methoxy-1-methyl-2-(n-propylamino)tetralin | (1S,2R)-(5-Methoxy-1-methyl-1,2,3,4-tetrahydro-naphthalen-2-yl)-propyl-amine | (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin | (1S,2R)-5-methoxy-1-methyl-N-propyl-1,2

Specifications & Purity

Moligand™, ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of D 3 receptor

Purity

≥98%

Names and Identifiers

Pubchem Sid

528763064

Canonical Smiles

CCCNC1CCC2=C(C1C)C=CC=C2OC.Cl

IUPAC Name

(1S,2R)-5-methoxy-1-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride

InChIKey

KIRYNZFMOLYYQB-YECZQDJWSA-N

INCHI

1S/C15H23NO.ClH/c1-4-10-16-14-9-8-13-12(11(14)2)6-5-7-15(13)17-3;/h5-7,11,14,16H,4,8-10H2,1-3H3;1H/t11-,14+;/m0./s1

Isomeric SMILES

CCCN[C@@H]1CCC2=C([C@@H]1C)C=CC=C2OC.Cl

Molecular Weight

269.81

Reaxy-Rn

13515057

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13515057&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Anisoles Aralkylamines Alkyl aryl ethers Dialkylamines Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetralin - Anisole - Alkyl aryl ether - Aralkylamine - Secondary aliphatic amine - Ether - Secondary amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• External Descriptors: hydrochloride

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)

CYP2D6 Tclin Cytochrome P450 2D6 (1 Activities)

Discover Target: CYP2D6

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

DRD2 Tclin D(2) dopamine receptor (1 Activities)

Discover Target: DRD2

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

DRD3 Tclin D(3) dopamine receptor (4 Activities)

Discover Target: DRD3

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

Chemical and Physical Properties

• Solubility: Soluble in 50% aq. ethanol (20 mg/ml)
• Sensitivity: Moisture sensitive
• Molecular Weight: 269.810 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 269.155 Da
• Monoisotopic Mass: 269.155 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 231.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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