MRE 2029F20 - Moligand™ , Antagonist of A 1 receptor;Antagonist of A 2A receptor;Antagonist of A 2B receptor;Antagonist of A 3 receptor, CAS No.574753-99-4, Antagonist of A 1 receptor;Antagonist of A 2A receptor;Antagonist of A 2B receptor;Antagonist of A 3 receptor

CAS: 574753-99-4 Cat. No.: M612013 PubChem CID: 135484064

GRADE & PURITY Moligand™

Synonyms

BDBM50229885 | MRE-2029F20 | MRE-2029-F-20 | NP9YYC47VZ | N-Benzo[1,3]dioxol-5-yl-2-[5-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yloxy]-acetamide | SCHEMBL1222451 | N-(2H-1,3-benzodioxol-5-yl)-2-{[5-(2,6-dioxo-1,3-dip

Storage

Room temperature

Specifications

Synonyms

BDBM50229885 | MRE-2029F20 | MRE-2029-F-20 | NP9YYC47VZ | N-Benzo[1, 3]dioxol-5-yl-2-[5-(2, 6-dioxo-1, 3-dipropyl-2, 3, 6, 7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yloxy]-acetamide | SCHEMBL1222451 | N-(2H-1, 3-benzodioxol-5-yl)-2-{[5-(2, 6-dioxo-1, 3-dip

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of A 1 receptor;Antagonist of A 2A receptor;Antagonist of A 2B receptor;Antagonist of A 3 receptor

Names and Identifiers

• Canonical Smiles: CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1cc(nn1C)OCC(=O)Nc1ccc2c(c1)OCO2
• IUPAC Name: N-(2H-1,3-benzodioxol-5-yl)-2-{[5-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yl]oxy}acetamide
• InChIKey: DBWQRFKXNBVPGA-UHFFFAOYSA-N
• INCHI: 1S/C24H27N7O6/c1-4-8-30-22-20(23(33)31(9-5-2)24(30)34)26-21(27-22)15-11-19(28-29(15)3)35-12-18(32)25-14-6-7-16-17(10-14)37-13-36-16/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H,25,32)(H,26,27)
• Isomeric SMILES: CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC(=NN3C)OCC(=O)NC4=CC5=C(C=C4)OCO5
• PubChem CID: 135484064

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Benzodioxoles N-arylamides Alkyl aryl ethers Pyrimidones Benzenoids Vinylogous amides Pyrazoles Heteroaromatic compounds Imidazoles Ureas Secondary carboxylic acid amides Lactams Oxacyclic compounds Acetals Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Benzodioxole - Alkaloid or derivatives - N-arylamide - Alkyl aryl ether - Pyrimidone - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Pyrazole - Azole - Imidazole - Urea - Secondary carboxylic acid amide - Carboxamide group - Lactam - Acetal - Oxacycle - Azacycle - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Organic oxygen 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

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)

ADORA2B Tclin Adenosine receptor A2b (13 Activities)

Discover Target: ADORA2B

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 (1 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

ADORA2B Tclin Adenosine receptors; A2b & A3 (335 Activities)

Discover Target: ADORA2B

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

Associated Targets(non-human)

Adora2b Adenosine A2 receptor (1828 Activities)

Discover Target: Adora2b

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

Mechanisms of Action