DU172 - Moligand™ , Antagonist of A 1 receptor, CAS No.D610012, Antagonist of A 1 receptor

CAS: D610012 Cat. No.: D610012 PubChem CID: 10839674

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

Antagonist of A 1 receptor

Namen und Kennungen

• Kanonisches Lächeln: CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(=O)(=O)F)c2c(c1=O)nc([nH]2)C1CCCCC1
• IUPAC Name: 4-[3-(8-cyclohexyl-2,6-dioxo-1-propyl-7H-purin-3-yl)propylcarbamoyl]benzenesulfonyl fluoride
• InChIKey: KAJVJPLKXGLLDA-UHFFFAOYSA-N
• INCHI: 1S/C24H30FN5O5S/c1-2-14-30-23(32)19-21(28-20(27-19)16-7-4-3-5-8-16)29(24(30)33)15-6-13-26-22(31)17-9-11-18(12-10-17)36(25,34)35/h9-12,16H,2-8,13-15H2,1H3,(H,26,31)(H,27,28)
• Isomere SMILES: CCCN1C(=O)C2=C(N=C(N2)C3CCCCC3)N(C1=O)CCCNC(=O)C4=CC=C(C=C4)S(=O)(=O)F
• PubChem CID: 10839674

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Benzamides Benzenesulfonyl compounds Benzoyl derivatives Pyrimidones Vinylogous amides Sulfonyls Sulfonyl fluorides Organosulfonic acids and derivatives Heteroaromatic compounds Imidazoles Ureas Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Benzamide - Benzenesulfonyl group - Benzoic acid or derivatives - Alkaloid or derivatives - Benzoyl - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Sulfonyl - Sulfonyl halide - Sulfonyl fluoride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Imidazole - Vinylogous amide - Heteroaromatic compound - Azole - Urea - Carboxamide group - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Beschreibung: 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

Zugehörige Ziele (menschlich)

ADORA1 Tclin Adenosine receptor A1 (6 Activities)

Discover Target: ADORA1

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

Wirkungsmechanismen