GS 6201

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Synonyms
Status
Molecule Category Free-form
UNII 67CKV7X08G

Structure

InChI Key KOYXXLLNCXWUNF-UHFFFAOYSA-N
Smiles CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O
InChI
InChI=1S/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21F3N6O2
Molecular Weight 446.43
AlogP 3.25
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 90.5
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 32.0

Pharmacology

Mechanism of Action Action Reference
Adenosine A2b 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
- - - 8.3-22 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 8.3-22 -

Target Conservation

Protein: Adenosine A2b receptor
Description: Adenosine receptor A2b
Organism : Homo sapiens
P29275 ENSG00000170425

Cross References

Resources Reference
ChEMBL CHEMBL260933
DrugBank DB05936
FDA SRS 67CKV7X08G
Guide to Pharmacology 5615
SureChEMBL SCHEMBL238694
ZINC ZINC000029055563
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