TOZADENANT

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Synonyms
Status
Molecule Category Free-form
UNII D9K857J81I

Structure

InChI Key XNBRWUQWSKXMPW-UHFFFAOYSA-N
Smiles COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12
InChI
InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H26N4O4S
Molecular Weight 406.51
AlogP 2.52
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 87.16
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
Adenosine A2a receptor antagonist ANTAGONIST PubMed PubMed Other
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
- - - 0.3-700 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.3-700 -
Rattus norvegicus
- - - 18.7 -

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL2105747
DrugBank DB12203
FDA SRS D9K857J81I
Guide to Pharmacology 5611
PDB 9XW
SureChEMBL SCHEMBL1628246
ZINC ZINC000013986943
CONTENTS