GR 218,231 - Moligand™ , Antagonist of 5-HT 1A receptor, CAS No.G610645, Antagonist of 5-HT 1A receptor

CAS: G610645 Cat. No.: G610645 PubChem CID: 5312124

GRADE & PURITY Moligand™

Synonyms

DTXSID70415546 | (R)-6-((4-methoxyphenylsulfonyl)methyl)-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine | GR 218,231 | PDSP1_001414 | BDBM50214486 | (2R)-6-[(4-methoxyphenyl)sulfonylmethyl]-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine | GR 218231

Storage

Room temperature

Specifications

Synonyms

DTXSID70415546 | (R)-6-((4-methoxyphenylsulfonyl)methyl)-N, N-dipropyl-1, 2, 3, 4-tetrahydronaphthalen-2-amine | GR 218, 231 | PDSP1_001414 | BDBM50214486 | (2R)-6-[(4-methoxyphenyl)sulfonylmethyl]-N, N-dipropyl-1, 2, 3, 4-tetrahydronaphthalen-2-amine | GR 218231

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of 5-HT 1A receptor

Names and Identifiers

• Canonical Smiles: CCCN([C@@H]1CCc2c(C1)ccc(c2)CS(=O)(=O)c1ccc(cc1)OC)CCC
• IUPAC Name: (2R)-6-[(4-methoxyphenyl)sulfonylmethyl]-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
• InChIKey: HUXFXXWYIRBVJR-JOCHJYFZSA-N
• INCHI: 1S/C24H33NO3S/c1-4-14-25(15-5-2)22-9-8-20-16-19(6-7-21(20)17-22)18-29(26,27)24-12-10-23(28-3)11-13-24/h6-7,10-13,16,22H,4-5,8-9,14-15,17-18H2,1-3H3/t22-/m1/s1
• Isomeric SMILES: CCCN(CCC)[C@@H]1CCC2=C(C1)C=CC(=C2)CS(=O)(=O)C3=CC=C(C=C3)OC
• PubChem CID: 5312124

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: Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Anisoles Aralkylamines Alkyl aryl ethers Sulfones Trialkylamines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetralin - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Sulfone - Sulfonyl - Tertiary amine - Tertiary aliphatic amine - Ether - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - 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: 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)

DRD3 Tclin D(3) dopamine receptor (1 Activities)

Discover Target: DRD3

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

HTR1A Tclin 5-hydroxytryptamine receptor 1A (1 Activities)

Discover Target: HTR1A

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

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 415.600 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 415.218 Da
• Monoisotopic Mass: 415.218 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 573.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 1