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 Formule: C₂₀H₂₆N₄O₄ Poids moléculaire: 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

Synonymes

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

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

Antagonist of A 2A receptor

Noms et identifiants

• Sourires canoniques: 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
• Isomères SMILES: CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)C3=CC(=C(C=C3)OC)OC)C
• PubChem CID: 123739
• Poids moléculaire: 386.45

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

Cibles associées (humaines)

ADORA2A Tclin Adenosine receptor A2a (1 Activities)

Discover Target: ADORA2A

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

Propriétés chimiques et physiques

• Poids moléculaire: 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