ROLOFYLLINE

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 7805S5HIHX

Structure

InChI Key PJBFVWGQFLYWCB-UHFFFAOYSA-N
Smiles CCCn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(CCC)c1=O
InChI
InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H28N4O2
Molecular Weight 356.47
AlogP 2.78
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 72.68
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
Adenosine A1 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
- - - 0.145-510 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - 1.1-430 -
Homo sapiens
- - - 0.295-296 -
Mus musculus
- - - 0.145 -
Rattus norvegicus
- - - 0.19-510 46-47

Target Conservation

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

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL52333
FDA SRS 7805S5HIHX
Guide to Pharmacology 5604
PubChem 11948288
SureChEMBL SCHEMBL18029490
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