SKF 83959 - Moligand™, ≥98% , CAS No.80751-85-5

CAS: 80751-85-5 Cat. No.: S647497 Fórmula: C₁₈H₂₀ClNO₂ Peso molecular: 317.81

GRADE & PURITY Moligand™, ≥98%

Synonyms

J489.412J | CHEBI:64001 | NCGC00015940-03 | 9-chloro-3-methyl-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol | Bio2_000839 | Diphenyl-propoxyessigsaeure-1-methylpiperidin-4-ylester | SKF-83,959 | 6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

J489.412J | CHEBI:64001 | NCGC00015940-03 | 9-chloro-3-methyl-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol | Bio2_000839 | Diphenyl-propoxyessigsaeure-1-methylpiperidin-4-ylester | SKF-83,959 | 6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

SKF83959 is a potent and selective dopamine D 1 -like receptor partial agonist. SKF83959 K i values for rat D 1 , D 5 , D 2 and D 3 receptors are 1.18, 7.56, 920 and 399 nM, respectively. SKF83959 is a potent allosteric modulator of sigma (σ)-1 receptor.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

AGONIST

Pureza

≥98%

Nombres e identificadores

Sonrisas canónicas

CC1=CC(=CC=C1)C2CN(CCC3=C(C(=C(C=C23)O)O)Cl)C

IUPAC Name

9-chloro-3-methyl-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

InChIKey

JXMYTVOBSFOHAF-UHFFFAOYSA-N

INCHI

1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3

Isómeros SMILES

CC1=CC(=CC=C1)C2CN(CCC3=C(C(=C(C=C23)O)O)Cl)C

WGK Alemania

3

Peso molecular

317.81

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzazepines
• Alternative Parents: Toluenes Azepines Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Trialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - 1-hydroxy-2-unsubstituted benzenoid - Azepine - Aralkylamine - Toluene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
• External Descriptors: tertiary amino compound - organochlorine compound - catechols - benzazepine

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

Objetivos asociados (humanos)

DRD1 Tclin D(1A) dopamine receptor (0 Activities)

Discover Target: DRD1

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

Propiedades químicas y físicas

• Solubilidad: DMSO : ≥ 100 mg/mL (314.65 mM)
• Peso molecular: 317.800 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 317.118 Da
• Monoisotopic Mass: 317.118 Da
• Topological Polar Surface Area: 43.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 380.000
• 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