PSB 36 - Moligand™, ≥99%(HPLC) , Antagonist of A 1 receptor;Antagonist of A 2A receptor;Antagonist of A 2B receptor;Antagonist of A 3 receptor, CAS No.524944-72-7, Antagonist of A 1 receptor;Antagonist of A 2A receptor;Antagonist of A 2B receptor;Antagonist of A 3 receptor

CAS: 524944-72-7 Cat. No.: P288227 Molecular Weight: 386.49 PubChem CID: 11689583

GRADE & PURITY Moligand™, ≥99%(HPLC)

Synonyms

HMS3413C13 | BRD-A70407468-001-01-2 | GTPL3285 | MS-26391 | PSB 36 | SCHEMBL4397296 | Q27088473 | 1-Butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione | BDBM50550813 | HMS3268H03 | HY-103175 | 1-butyl-8-(3-noradamantyl)-3-(3-h

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

HMS3413C13 | BRD-A70407468-001-01-2 | GTPL3285 | MS-26391 | PSB 36 | SCHEMBL4397296 | Q27088473 | 1-Butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03, 7]nonanyl)-7H-purine-2, 6-dione | BDBM50550813 | HMS3268H03 | HY-103175 | 1-butyl-8-(3-noradamantyl)-3-(3-h

Specifications & Purity

Moligand™, ≥99%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective A1adenosine receptor antagonist. Displays binding affinities of 0.12, 187, 552, 6500 and 2300 nM for rA1, hA2B, rA2A, rA3and hA3receptors respectively. Demonstrates greater selectivity thanDPCPX.

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

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

Purity

≥99%(HPLC)

Names and Identifiers

• Canonical Smiles: CCCCN1C(=O)C2=C(N=C(N2)C34CC5CC(C3)CC4C5)N(C1=O)CCCO
• IUPAC Name: 1-butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
• InChIKey: CIBIXJYFYPFMTN-UHFFFAOYSA-N
• INCHI: 1S/C21H30N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h13-15,26H,2-12H2,1H3,(H,22,23)
• Isomeric SMILES: CCCCN1C(=O)C2=C(N=C(N2)C34CC5CC(C3)CC4C5)N(C1=O)CCCO
• WGK Germany: 3
• PubChem CID: 11689583
• Molecular Weight: 386.49

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 Pyrimidones Vinylogous amides Imidazoles Heteroaromatic compounds Ureas Lactams Azacyclic compounds Alkanolamines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Pyrimidine - Azole - Imidazole - Vinylogous amide - Heteroaromatic compound - Urea - Lactam - Alkanolamine - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - 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 (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 (2 Activities)

Discover Target: ADORA3

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

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

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 38.65, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 38.65, Max Conc. mM: 100
• Molecular Weight: 386.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 386.232 Da
• Monoisotopic Mass: 386.232 Da
• Topological Polar Surface Area: 89.500 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 642.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1