FK453

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Synonyms
Status
Molecule Category Free-form

Structure

InChI Key OPLOPFHUHFGKMJ-JXOMPUQVSA-N
Smiles O=C(/C=C/c1c(-c2ccccc2)nn2ccccc12)N1CCCC[C@@H]1CCO
InChI
InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H25N3O2
Molecular Weight 375.47
AlogP 3.78
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 57.84
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
Adenosine A1 receptor antagonist ANTAGONIST PubMed DOI
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
- 0.56-980 - 0.4898-18 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 0.56 - - -
Homo sapiens
- - - 0.4898-0.49 -
Mus musculus
- - - 0.55 -
Rattus norvegicus
- 17-17.2 - 0.4898 -

Target Conservation

Protein: Adenosine A1 receptor
Description: Adenosine receptor A1
Organism : Homo sapiens
P30542 ENSG00000163485

Cross References

Resources Reference
ChEMBL CHEMBL440115
Guide to Pharmacology 5606
SureChEMBL SCHEMBL2826910
ZINC ZINC000001486608
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