PENECA - Moligand™ , Agonist of A 1 receptor;Agonist of A 2A receptor;Agonist of A 3 receptor, CAS No.P612689, Agonist of A 1 receptor;Agonist of A 2A receptor;Agonist of A 3 receptor

CAS: P612689 Cat. No.: P612689 PubChem CID: 9953255

GRADE & PURITY Moligand™

Synonyms

2-phenylethynyl-NECA | 2-phenylethynylNECA

Storage

Room temperature

Specifications

Synonyms

2-phenylethynyl-NECA | 2-phenylethynylNECA

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of A 1 receptor;Agonist of A 2A receptor;Agonist of A 3 receptor

Names and Identifiers

• Canonical Smiles: CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C#Cc1ccccc1)nc2N
• IUPAC Name: (2S,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)-9H-purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• InChIKey: SWXXHYTUMIMRFO-KSVNGYGVSA-N
• INCHI: 1S/C20H20N6O4/c1-2-22-19(29)16-14(27)15(28)20(30-16)26-10-23-13-17(21)24-12(25-18(13)26)9-8-11-6-4-3-5-7-11/h3-7,10,14-16,20,27-28H,2H2,1H3,(H,22,29)(H2,21,24,25)/t14-,15+,16-,20+/m0/s1
• Isomeric SMILES: CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)C#CC4=CC=CC=C4)N)O)O
• PubChem CID: 9953255

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Purine nucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Purine nucleosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine nucleosides
• Alternative Parents: Glycosylamines 6-aminopurines Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Benzene and substituted derivatives Oxolanes Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols 1,2-diols Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Primary amines Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine nucleoside - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Imidazopyrimidine - Purine - Aminopyrimidine - N-substituted imidazole - Imidolactam - Benzenoid - Monocyclic benzene moiety - Pyrimidine - Heteroaromatic compound - Imidazole - Oxolane - Azole - 1,2-diol - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Azacycle - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Amine - Alcohol - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl 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

Associated Targets(Human)

ADORA2A Tclin Adenosine receptor A2a (1 Activities)

Discover Target: ADORA2A

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

ADORA1 Tclin Adenosine receptor A1 (1 Activities)

Discover Target: ADORA1

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

ADORA3 Tchem Adenosine receptor A3 (3 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

ADORA2B Tclin Adenosine A2b receptor (7672 Activities)

Discover Target: ADORA2B

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

ADORA1 Tclin Adenosine receptors; A1 & A3 (1051 Activities)

Discover Target: ADORA1

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

ADORA3 Tchem Adenosine receptors; A2a & A3 (373 Activities)

Discover Target: ADORA3

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

Mechanisms of Action