SKF-83566 - Moligand™ , Inhibitor of adenylyl cyclase 2;Antagonist of D 1 receptor;Antagonist of D 5 receptor, CAS No.S613610, Inhibitor of adenylyl cyclase 2;Antagonist of D 1 receptor;Antagonist of D 5 receptor

CAS: S613610 Cat. No.: S613610 PubChem CID: 1243

GRADE & PURITY Moligand™

Synonyms

SKF-83566 | 8-bromo-2,3,4,5-tetrahydro-3-methyl-5-phenyl-1h-3-benzazepin-7-ol | SK83566 | SK-83566 | CHEBI:91747 | PDSP1_000503 | 8-Bromo-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol | 8-Bromo-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benza

Storage

Room temperature

Specifications

Sinónimos

SKF-83566 | 8-bromo-2,3,4,5-tetrahydro-3-methyl-5-phenyl-1h-3-benzazepin-7-ol | SK83566 | SK-83566 | CHEBI:91747 | PDSP1_000503 | 8-Bromo-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol | 8-Bromo-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benza

Especificações e pureza

Moligand™

Condições de armazenamento de armazenamento

Room temperature

Grau

Moligand™

Tipo de ação

ANTAGONIST, INHIBITOR

Mecanismo de ação

Inhibitor of adenylyl cyclase 2;Antagonist of D 1 receptor;Antagonist of D 5 receptor

Nomes e identificadores

• Sorrisos canónicos: CN1CCc2c(C(C1)c1ccccc1)cc(c(c2)Br)O
• IUPAC Name: 7-bromo-3-methyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol
• InChIKey: XFTVOHWWEQGXLS-UHFFFAOYSA-N
• INCHI: 1S/C17H18BrNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3
• SMILES isoméricas: CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Br
• PubChem CID: 1243

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzazepines
• Alternative Parents: O-bromophenols Azepines Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Aryl bromides Trialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - 2-bromophenol - 1-hydroxy-2-unsubstituted benzenoid - Azepine - Aralkylamine - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organobromide - Organohalogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrição: 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: 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

Alvos associados (humanos)

DRD1 Tclin D(1A) dopamine receptor (2 Activities)

Discover Target: DRD1

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

DRD5 Tchem D(1B) dopamine receptor (4 Activities)

Discover Target: DRD5

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

ADCY2 Tchem Adenylate cyclase type 2 (0 Activities)

Discover Target: ADCY2

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

DRD1 Tclin Dopamine D1 receptor (9720 Activities)

Discover Target: DRD1

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

DRD5 Tchem Dopamine D5 receptor (1597 Activities)

Discover Target: DRD5

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

ADCY3 Tbio Adenylate cyclase type III (24 Activities)

Discover Target: ADCY3

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

ADCY1 Tchem Brain adenylate cyclase 1 (372 Activities)

Discover Target: ADCY1

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Alvos associados (não humanos)

Adcy2 Adenylate cyclase type II (26 Activities)

Discover Target: Adcy2

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

J774.A1 (2436 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 332.200 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 331.057 Da
• Monoisotopic Mass: 331.057 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 318.000
• 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