PRELADENANT

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Synonyms
Status
Molecule Category Free-form
UNII 950O97NUPO
EPA CompTox DTXSID90191219

Structure

InChI Key DTYWJKSSUANMHD-UHFFFAOYSA-N
Smiles COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChI
InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H29N9O3
Molecular Weight 503.57
AlogP 2.16
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 125.0
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 37.0

Pharmacology

Mechanism of Action Action Reference
Adenosine A2a receptor antagonist ANTAGONIST PubMed PubMed Wikipedia
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
- - 0.3162 0.5-295 30-120
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - 0.3162 0.5-295 30-120
Rattus norvegicus
- - - 0.66-68.7 25-80
Zika virus
- 136.1 - - -

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL240624
DrugBank DB11864
FDA SRS 950O97NUPO
Guide to Pharmacology 5614
PubChem 10117987
SureChEMBL SCHEMBL2856554
ZINC ZINC000053006885
CONTENTS