SKF 89748 - Moligand™ , Agonist of α 1D-adrenoceptor, CAS No.81998-18-7, Agonist of α 1D-adrenoceptor

CAS: 81998-18-7 Cat. No.: S613612 PubChem CID: 128805

GRADE & PURITY Moligand™

Synonyms

SCHEMBL8989387 | 8-methoxy-5-(methylsulfanyl)-1,2,3,4-tetrahydronaphthalen-2-amine | 8-Methoxy-5-(methylthio)-2-tetralinamine | GTPL511 | DTXSID101006696 | Skf 89748 | SK&F-89748 | YCSXMTWSPWKFIE-UHFFFAOYSA-N | AKOS040749509 | Q27088815 | 8-methoxy-5-meth

Storage

Room temperature

Specifications

Synonyme

SCHEMBL8989387 | 8-methoxy-5-(methylsulfanyl)-1,2,3,4-tetrahydronaphthalen-2-amine | 8-Methoxy-5-(methylthio)-2-tetralinamine | GTPL511 | DTXSID101006696 | Skf 89748 | SK&F-89748 | YCSXMTWSPWKFIE-UHFFFAOYSA-N | AKOS040749509 | Q27088815 | 8-methoxy-5-meth

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

AGONIST

Mechanismus der Wirkung

Agonist of α 1D-adrenoceptor

Namen und Kennungen

• Kanonisches Lächeln: COc1ccc(c2c1CC(N)CC2)SC
• IUPAC Name: 8-methoxy-5-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-amine
• InChIKey: YCSXMTWSPWKFIE-UHFFFAOYSA-N
• INCHI: 1S/C12H17NOS/c1-14-11-5-6-12(15-2)9-4-3-8(13)7-10(9)11/h5-6,8H,3-4,7,13H2,1-2H3
• Isomere SMILES: COC1=C2CC(CCC2=C(C=C1)SC)N
• PubChem CID: 128805

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Thiophenol ethers Anisoles Aralkylamines Alkylarylthioethers Alkyl aryl ethers Sulfenyl compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetralin - Anisole - Aryl thioether - Thiophenol ether - Alkyl aryl ether - Alkylarylthioether - Aralkylamine - Sulfenyl compound - Thioether - Ether - Organopnictogen compound - Organic oxygen compound - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Beschreibung: 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

Zugehörige Ziele (menschlich)

ADRA1D Tclin Alpha-1D adrenergic receptor (1 Activities)

Discover Target: ADRA1D

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

Zugehörige Ziele (nicht menschlich)

Oryctolagus cuniculus (11301 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 223.340 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 223.103 Da
• Monoisotopic Mass: 223.103 Da
• Topological Polar Surface Area: 60.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 212.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1