ROLOFYLLINE

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 7805S5HIHX

Structure
InChI Key PJBFVWGQFLYWCB-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
ANTAGONIST Adenosine A1 receptor antagonist PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 12.24
Enzyme Transferase
- - - - 15.41
Enzyme
- - - - 12.24
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -6.45-2.81
Ion channel Ligand-gated ion channel 5HT3 receptor
- - - -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor
- - - - 11.26
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- - - - 10.01
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - - 1.06
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- - - - 6.77
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- - 34.81-131.15 0.295-1.3 -
Membrane receptor
- - 34.81-131.15 0.295-1.3
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- - - 3362.02
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - 20700 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Heart Failure 3 D006333 ClinicalTrials
Heart Failure 3 D006333 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 136199-02-5
ChEMBL CHEMBL52333
FDA SRS 7805S5HIHX
Guide to Pharmacology 5604
PubChem 11948288
SureChEMBL SCHEMBL18029490
CONTENTS