MRS3558 - Moligand™ , Agonist of A 1 receptor;Agonist of A 2A receptor;Agonist of A 2B receptor;Agonist of A 3 receptor, CAS No.793695-40-6, Agonist of A 1 receptor;Agonist of A 2A receptor;Agonist of A 2B receptor;Agonist of A 3 receptor

CAS: 793695-40-6 Cat. No.: M612062 PubChem CID: 11248240

GRADE & PURITY Moligand™

Synonyms

CF502;MRS 3558;MRS-3558

Storage

Room temperature

Specifications

Synonyms

CF502;MRS 3558;MRS-3558

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 2B receptor;Agonist of A 3 receptor

Names and Identifiers

• Canonical Smiles: CNC(=O)[C@]12C[C@@H]2[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2NCc1cccc(c1)Cl
• IUPAC Name: (1S,2R,3S,4R,5S)-4-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
• InChIKey: GAYWHRPOIWFKIF-DDDALXFXSA-N
• INCHI: 1S/C20H20Cl2N6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(22)27-17(12)28)24-7-9-3-2-4-10(21)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)/t11-,13-,14+,15+,20+/m1/s1
• Isomeric SMILES: CNC(=O)[C@@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C(N=C(N=C43)Cl)NCC5=CC(=CC=C5)Cl
• PubChem CID: 11248240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Nucleoside and nucleotide analogues
      • Subclass Cyclopentyl nucleosides
        • Level5 1,3-substituted cyclopentyl nucleosides
          • Level6 1,3-substituted cyclopentyl purine nucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Nucleoside and nucleotide analogues
• Subclass: Cyclopentyl nucleosides
• Intermediate Tree Nodes: 1,3-substituted cyclopentyl nucleosides
• Direct Parent: 1,3-substituted cyclopentyl purine nucleosides
• Alternative Parents: 6-alkylaminopurines Benzylamines 2-halopyrimidines Secondary alkylarylamines Aminopyrimidines and derivatives Chlorobenzenes Aryl chlorides Cyclopropanecarboxylic acids and derivatives Imidolactams N-substituted imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Cyclic alcohols and derivatives 1,2-diols Secondary alcohols Amino acids and derivatives Azacyclic compounds Organic oxides Carbonyl compounds Organochlorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-substituted cyclopentyl purine nucleoside - 6-alkylaminopurine - 6-aminopurine - Imidazopyrimidine - Purine - Benzylamine - Aminopyrimidine - 2-halopyrimidine - Chlorobenzene - Halobenzene - Halopyrimidine - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Cyclopropanecarboxylic acid or derivatives - N-substituted imidazole - Pyrimidine - Imidolactam - Benzenoid - Azole - Cyclic alcohol - Heteroaromatic compound - Imidazole - 1,2-diol - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Amino acid or derivatives - Azacycle - Secondary amine - Carboxylic acid derivative - Organoheterocyclic compound - Organochloride - Carbonyl group - Organopnictogen compound - Alcohol - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-substituted cyclopentyl purine nucleosides. These are nucleoside analogues with a structure that consists of a cyclobutane that is substituted a the 1-position with a hydroxyl group and at the 3-position with either a purine base.
• 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 (3 Activities)

Discover Target: ADORA2A

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

ADORA2B Tclin Adenosine receptor A2b (1 Activities)

Discover Target: ADORA2B

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

ADORA1 Tclin Adenosine receptor A1 (3 Activities)

Discover Target: ADORA1

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

ADORA3 Tchem Adenosine receptor A3 (8 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

HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

Discover Target: HTR2B

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

Mechanisms of Action