MRS1088 - Moligand™ , Antagonist of A 2A receptor;Antagonist of A 3 receptor, CAS No.13179-00-5, Antagonist of A 2A receptor;Antagonist of A 3 receptor

CAS: 13179-00-5 Cat. No.: M612032 PubChem CID: 252696

GRADE & PURITY Moligand™

Synonyms

3,6-Dichloro-2-phenyl-chromen-4-one | 3,6-dichloro-2-phenylchromen-4-one | Q27087752 | GTPL429 | NSC74876 | NSC-74876 | DTXSID20291317 | 3,6-dichloro-2-phenyl-4h-chromen-4-one | 3,6-Dichloroflavone | BDBM50051334 | MRS1088 | MRS-1088

Storage

Room temperature

Specifications

Sinónimos

3, 6-Dichloro-2-phenyl-chromen-4-one | 3, 6-dichloro-2-phenylchromen-4-one | Q27087752 | GTPL429 | NSC74876 | NSC-74876 | DTXSID20291317 | 3, 6-dichloro-2-phenyl-4h-chromen-4-one | 3, 6-Dichloroflavone | BDBM50051334 | MRS1088 | MRS-1088

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of A 2A receptor;Antagonist of A 3 receptor

Nombres e identificadores

• Sonrisas canónicas: Clc1ccc2c(c1)c(=O)c(c(o2)c1ccccc1)Cl
• IUPAC Name: 3,6-dichloro-2-phenylchromen-4-one
• InChIKey: PTNKLWUWHUGKTA-UHFFFAOYSA-N
• INCHI: 1S/C15H8Cl2O2/c16-10-6-7-12-11(8-10)14(18)13(17)15(19-12)9-4-2-1-3-5-9/h1-8H
• Isómeros SMILES: C1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=CC(=C3)Cl)Cl
• PubChem CID: 252696

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Flavonoids
      • Subclass Flavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Flavonoids
• Subclass: Flavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavones
• Alternative Parents: Chromones Pyranones and derivatives Benzene and substituted derivatives Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavone - Chromone - Benzopyran - 1-benzopyran - Pyranone - Benzenoid - Pyran - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).
• 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

Objetivos asociados (humanos)

ADORA2A Tclin Adenosine receptor A2a (1 Activities)

Discover Target: ADORA2A

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

ADORA3 Tchem Adenosine receptor A3 (1 Activities)

Discover Target: ADORA3

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

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

Discover Target: ADORA1

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

ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

Discover Target: ADORA2A

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

ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

Discover Target: ADORA3

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

KB (17409 Activities)

Explore this target

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

Objetivos asociados (no humanos)

Adora2b Adenosine A2 receptor (1828 Activities)

Discover Target: Adora2b

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 291.100 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 289.99 Da
• Monoisotopic Mass: 289.99 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 399.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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