ST1535

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Synonyms
Status
Molecule Category Free-form
EPA CompTox DTXSID60432000

Structure

InChI Key CYYQMAWUIRPCNW-UHFFFAOYSA-N
Smiles CCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChI
InChI=1S/C12H16N8/c1-3-4-5-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-6-7-15-20/h6-7H,3-5H2,1-2H3,(H2,13,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16N8
Molecular Weight 272.32
AlogP 0.87
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 100.33
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 20.0

Pharmacology

Mechanism of Action Action Reference
Adenosine A2a receptor antagonist ANTAGONIST PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- 430 - 6.6-352.3 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC28 and SLC29 families of nucleoside transporters SLC29 Facilitative nucleoside transporter family
- - - - 24
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 430 - 6.6-352.3 -

Target Conservation

Protein: Adenosine A2a receptor
Description: Adenosine receptor A2a
Organism : Homo sapiens
P29274 ENSG00000128271

Cross References

Resources Reference
ChEMBL CHEMBL197669
Guide to Pharmacology 5613
SureChEMBL SCHEMBL5362208
ZINC ZINC000001554291
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