PSB 0788 - Moligand™, ≥98%(HPLC) , Antagonist of A 2B receptor, CAS No.1027513-54-7, Antagonist of A 2B receptor

CAS: 1027513-54-7 Cat. No.: P286873 Fórmula: C₂₅H₂₇ClN₆O₄S Peso molecular: 543.04 PubChem CID: 44186581

CALIDAD & PUREZA Moligand™, ≥98%(HPLC)

Synonyms

8-[4-[4-(4-Chlorobenzyl)piperazide-1-sulfonyl)phenyl]]-1-propylxanthine

Storage

Store at 2-8°C

Shipped In

Wet ice

Especificaciones

Sinónimos

8-[4-[4-(4-Chlorobenzyl)piperazide-1-sulfonyl)phenyl]]-1-propylxanthine

Especificaciones y pureza

Moligand™, ≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Potent and selective adenosine A2Breceptor antagonist (IC50= 3.64 nM at human A2Breceptors). Displays > 100-fold selectivity over hA1, hA2Aand hA3receptors.

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of A 2B receptor

Pureza

≥98%(HPLC)

Nombres e identificadores

Sonrisas canónicas

CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)N4CCN(CC4)CC5=CC=C(C=C5)Cl

IUPAC Name

8-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione

InChIKey

JQZJACVYMPKVDS-UHFFFAOYSA-N

INCHI

1S/C25H27ClN6O4S/c1-2-11-32-24(33)21-23(29-25(32)34)28-22(27-21)18-5-9-20(10-6-18)37(35,36)31-14-12-30(13-15-31)16-17-3-7-19(26)8-4-17/h3-10H,2,11-16H2,1H3,(H,27,28)(H,29,34)

Isómeros SMILES

CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)N4CCN(CC4)CC5=CC=C(C=C5)Cl

PubChem CID

44186581

Peso molecular

543.04

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: Phenylimidazoles 6-oxopurines Benzenesulfonamides Alkaloids and derivatives Benzenesulfonyl compounds Benzylamines Phenylmethylamines Pyrimidones Aralkylamines Chlorobenzenes N-alkylpiperazines Aryl chlorides Organosulfonamides Heteroaromatic compounds Vinylogous amides Sulfonyls Lactams Ureas Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylimidazole - Xanthine - 6-oxopurine - Benzenesulfonamide - Purinone - Benzenesulfonyl group - Alkaloid or derivatives - Benzylamine - Phenylmethylamine - Chlorobenzene - Halobenzene - Pyrimidone - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Monocyclic benzene moiety - Aryl chloride - Organosulfonic acid amide - Aryl halide - Benzenoid - Piperazine - Pyrimidine - Imidazole - Azole - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Vinylogous amide - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Urea - Lactam - Azacycle - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Descripción: 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

Objetivos asociados (humanos)

ADORA2B Tclin Adenosine receptor A2b (3 Activities)

Discover Target: ADORA2B

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 54.3, Max Conc. mM: 100
• Peso molecular: 543.000 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 542.15 Da
• Monoisotopic Mass: 542.15 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 924.000
• 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

Preguntas frecuentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1027513-54-7, the molecular formula is C??H??ClN?O?S, and the molecular weight is 543.04 g/mol. InChIKey JQZJACVYMPKVDS-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.