SONEDENOSON

/static/temp/default.svg

Search structure


Synonyms	MRE-0094 MRE0094 Mre0094 Sonedenoson
Status
Molecule Category	UNKNOWN
UNII	2OT4KAG5JL
EPA CompTox	DTXSID90157239


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

Structure


InChI Key	WUCQGGOGHZRELS-LSCFUAHRSA-N
Smiles	Nc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI	InChI=1S/C18H20ClN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23)/t11-,13-,14-,17-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H20ClN5O5
Molecular Weight	421.84
AlogP	0.29
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	148.77
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	29.0

Bioactivity

Mechanism of Action	Action	Reference
Adenosine A2a receptor agonist	AGONIST	PubMed


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

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	10000	-	-	59-490	-

Assay Description	Organism	Bioactivity	Reference
Binding affinity towards adenosine A1 receptor in rat brain cortex	None	89.0 nM
Binding affinity towards adenosine A2A receptor in rat brain striatum	None	22.0 nM
Binding affinity to A2A adenosine receptor	None	58.5 nM
Binding affinity to human recombinant adenosine receptor A2a	Homo sapiens	490.0 nM
Binding affinity to human adenosine A2A receptor	Homo sapiens	490.0 nM

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL1950553
DrugBank	DB12443
FDA SRS	2OT4KAG5JL
PubChem	9910098
SureChEMBL	SCHEMBL1094594
ZINC	ZINC000003966398

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).