KF 17837S - Moligand™ , Antagonist of A 2A receptor, CAS No.152881-18-0, Antagonist of A 2A receptor

CAS: 152881-18-0 Cat. No.: K611330 Fórmula: C₂₀H₂₆N₄O₄ Peso molecular: 386.45 PubChem CID: 123739

GRADE & PURITY Moligand™

Synonyms

152881-18-0|KF 17837S|8-(3,4-Dimethoxyphenyl)-7-methyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione|KF 17837|8-(3,4-dimethoxyphenyl)-7-methyl-1,3-dipropylpurine-2,6-dione|KF17837S|1,3-Dipropyl-7-methyl-8-(3,4-dimethoxystyryl)xanthine|KF-17837S|GTPL428|DTXSID30

Storage

Room temperature

Specifications

Sinónimos

152881-18-0 | KF 17837S | 8-(3,4-Dimethoxyphenyl)-7-methyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione | KF 17837 | 8-(3,4-dimethoxyphenyl)-7-methyl-1,3-dipropylpurine-2,6-dione | KF17837S | 1,3-Dipropyl-7-methyl-8-(3,4-dimethoxystyryl)xanthine | KF-17837S | GTPL428 | DTXSID30

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

Nombres e identificadores

• Sonrisas canónicas: CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)C3=CC(=C(C=C3)OC)OC)C
• IUPAC Name: 8-(3,4-dimethoxyphenyl)-7-methyl-1,3-dipropylpurine-2,6-dione
• InChIKey: FSUNYKAEJIVAHY-UHFFFAOYSA-N
• INCHI: 1S/C20H26N4O4/c1-6-10-23-18-16(19(25)24(11-7-2)20(23)26)22(3)17(21-18)13-8-9-14(27-4)15(12-13)28-5/h8-9,12H,6-7,10-11H2,1-5H3
• Isómeros SMILES: CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)C3=CC(=C(C=C3)OC)OC)C
• PubChem CID: 123739
• Peso molecular: 386.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: Phenylimidazoles 6-oxopurines Dimethoxybenzenes Alkaloids and derivatives Phenoxy compounds Anisoles Pyrimidones Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Vinylogous amides Lactams Ureas Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylimidazole - Xanthine - 6-oxopurine - Purinone - Dimethoxybenzene - O-dimethoxybenzene - Alkaloid or derivatives - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyrimidone - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Vinylogous amide - Imidazole - Azole - Heteroaromatic compound - Lactam - Urea - Ether - Azacycle - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
• 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)

Propiedades químicas y físicas

• Peso molecular: 386.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 386.195 Da
• Monoisotopic Mass: 386.195 Da
• Topological Polar Surface Area: 76.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 574.000
• 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