APADENOSON

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Search structure


Synonyms	Apadenoson BMS-068645 BMS068645 Bms-068645 Stedivaze
Status
Molecule Category	UNKNOWN
UNII	BTS1Y6777M


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

Structure


InChI Key	FLEVIENZILQUKB-XTWQNQIISA-N
Smiles	CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC[C@H]4CC[C@H](C(=O)OC)CC4)nc32)[C@H](O)[C@@H]1O
InChI	InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12-,13-,16-,17+,18-,22+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H30N6O6
Molecular Weight	486.53
AlogP	-0.12
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	174.71
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	35.0

Bioactivity

Mechanism of Action	Action	Reference
Adenosine A2a receptor agonist	AGONIST	PubMed 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	-	-	-	1-1	-

Assay Description	Organism	Bioactivity	Reference
Binding affinity to A2A adenosine receptor	None	0.5 nM
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor	Homo sapiens	0.5 nM
Binding affinity to human recombinant adenosine receptor A2a	Homo sapiens	0.5 nM
Binding affinity to human recombinant adenosine A1 receptor	Homo sapiens	77.0 nM
Binding affinity to human recombinant adenosine A3 receptor	Homo sapiens	45.0 nM
Binding affinity to human adenosine A2A receptor	Homo sapiens	0.5 nM

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL1950649
DrugBank	DB05009
FDA SRS	BTS1Y6777M
Guide to Pharmacology	3290

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).