DERENOFYLLINE

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Search structure


Synonyms	Derenofylline SLV-320 SLV320 Slv320
Status
Molecule Category	UNKNOWN
UNII	O1Q96UZ63W


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	RBZNJGHIKXAKQE-UHFFFAOYSA-N
Smiles	OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1
InChI	InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H20N4O
Molecular Weight	308.39
AlogP	3.34
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	73.83
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	23.0

Bioactivity

Mechanism of Action	Action	Reference
Adenosine A1 receptor antagonist	ANTAGONIST	PubMed PubMed


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

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	-	-	-	1	-

Assay Description	Organism	Bioactivity	Reference
Binding affinity to human adenosine A2A receptor	Homo sapiens	398.0 nM
Binding affinity to human adenosine A1 receptor	Homo sapiens	1.0 nM
Binding affinity to human adenosine A3 receptor	Homo sapiens	200.0 nM
Binding affinity to rat adenosine A1 receptor	Rattus norvegicus	2.51 nM
Binding affinity to rat adenosine A2A receptor	Rattus norvegicus	501.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL592435
FDA SRS	O1Q96UZ63W
SureChEMBL	SCHEMBL2832387

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).