ISTRADEFYLLINE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC N04CX01
UNII 2GZ0LIK7T4
EPA CompTox DTXSID7057652

Structure

InChI Key IQVRBWUUXZMOPW-PKNBQFBNSA-N
Smiles CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChI
InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24N4O4
Molecular Weight 384.44
AlogP 2.12
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 6.0
Polar Surface Area 80.28
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
Adenosine A2a receptor antagonist ANTAGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - 27 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- 228 - 2-841 47
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 2.2-841 47
Rattus norvegicus
- 228 - 2-580 -

Target Conservation

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

Cross References

Resources Reference
ChEBI 134726
ChEMBL CHEMBL431770
DrugBank DB11757
DrugCentral 4882
FDA SRS 2GZ0LIK7T4
Guide to Pharmacology 5608
PubChem 5311037
SureChEMBL SCHEMBL633262
ZINC ZINC000003803921
CONTENTS