PSB 1115 - Moligand™, ≥95% , Antagonist of A 1 receptor;Antagonist of A 2A receptor;Antagonist of A 2B receptor;Antagonist of A 3 receptor, CAS No.152529-79-8, Antagonist of A 1 receptor;Antagonist of A 2A receptor;Antagonist of A 2B receptor;Antagonist of A 3 receptor

CAS: 152529-79-8 Cat. No.: P288663 Fórmula: C₁₄H₁₄N₄O₅S Peso molecular: 350.35 PubChem CID: 5311479

GRAU & PUREZA Moligand™, ≥95%

Synonyms

CHEBI:92848 | GTPL3286 | composto 17 [PMID: 11906291] | EX-A7843 | AKOS02424456909 | SCHEMBL1223271 | SR-01000597529-1 | Q27088472 | PSB 1115 | HMS3677C03 | PSB1115 | PSB-1115 | BRD-K49027941-237-01-1 | NCGC00025344-01 | DTXSID80415532 | Tocris-2009 | BDB

Storage

Armazenar a -20°C

Shipped In

Arca de gelo + almofadas de gelo

Especificações

Sinónimos

CHEBI:92848 | GTPL3286 | composto 17 [PMID: 11906291] | EX-A7843 | AKOS02424456909 | SCHEMBL1223271 | SR-01000597529-1 | Q27088472 | PSB 1115 | HMS3677C03 | PSB1115 | PSB-1115 | BRD-K49027941-237-01-1 | NCGC00025344-01 | DTXSID80415532 | Tocris-2009 | BDB

Especificações e pureza

Moligand™, ≥95%

Mecanismos bioquímicos e fisiológicos

Antagonista altamente seletivo, solúvel em água, do recetor A2Badenosina humano. Os valores de Kivalue são 53,4, > 10000 e > 10000 nM nos receptores A2B, A1 e A3 humanos, respetivamente. Também é seletivo em relação aos receptores A1 e A2A do rato (os Kiv

Condições de armazenamento de armazenamento

Armazenar a -20°C

Enviado em

Arca de gelo + almofadas de gelo

Grau

Moligand™

Tipo de ação

ANTAGONIST

Mecanismo de ação

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

Pureza

≥95%

Nomes e identificadores

Pubchem Sid

528766701

Sorrisos canónicos

CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)O

IUPAC Name

4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid

InChIKey

UYDRRQPGDSIMNU-UHFFFAOYSA-N

INCHI

1S/C14H14N4O5S/c1-2-7-18-13(19)10-12(17-14(18)20)16-11(15-10)8-3-5-9(6-4-8)24(21,22)23/h3-6H,2,7H2,1H3,(H,15,16)(H,17,20)(H,21,22,23)

SMILES isoméricas

CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)O

PubChem CID

5311479

Peso molecular

350.35

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: Phenylimidazoles 6-oxopurines Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Alkaloids and derivatives Benzenesulfonyl compounds Pyrimidones Vinylogous amides Sulfonyls Organosulfonic acids Heteroaromatic compounds Ureas Lactams Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylimidazole - Xanthine - 6-oxopurine - Purinone - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Alkaloid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Vinylogous amide - Lactam - Urea - Azacycle - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrição: 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

Alvos associados (humanos)

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 (6 Activities)

Discover Target: ADORA2B

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

ADORA1 Tclin Adenosine receptor A1 (2 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)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

GLA Tclin Alpha-galactosidase A (5444 Activities)

Discover Target: GLA

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

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

Discover Target: GBA1

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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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

Alvos associados (não humanos)

Cruzipain (33337 Activities)

Explore this target

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

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

Impa1 Inositol monophosphatase 1 (16203 Activities)

Discover Target: Impa1

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

FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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

Adora2b Adenosine A2 receptor (1828 Activities)

Discover Target: Adora2b

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 38.84, Max Conc. mM: 100; Solvent:water, Max Conc. mg/mL: 7.77, Max Conc. mM: 20 with gentle warming
• Peso molecular: 350.350 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 350.068 Da
• Monoisotopic Mass: 350.068 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 611.000
• 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