EcoDrugPlus


Synonyms	CPI-444 Ciforadenant V-81444 V81444
Status
Molecule Category	Free-form
UNII	8KFO2187CP

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SubStructure

Threshold (%) >= 70


InChI Key	KURQKNMKCGYWRJ-HNNXBMFYSA-N
Smiles	Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1
InChI	InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H21N7O3
Molecular Weight	407.43
AlogP	2.12
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	127.0
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	30.0

Mechanism of Action	Action	Reference
Adenosine A2a receptor antagonist	ANTAGONIST	PubMed Other

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	-	17-86.5	-	3.4-192	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	17-86.5	-	3.4-192	-

Target Conservation


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

Cross References

Resources	Reference
ChEMBL	CHEMBL4297184
DrugBank	DB16125
FDA SRS	8KFO2187CP
Guide to Pharmacology	10190
PubChem	44537963
SureChEMBL	SCHEMBL536782

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CIFORADENANT

Structure

Physicochemical Descriptors

Pharmacology

Target Conservation

Related Entries

Cross References