LAS101057

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Search structure


Synonyms	Las101057
Status
Molecule Category	Free-form
UNII	3EBU6WKP85

Structure


InChI Key	XUYURJQIMYCWBB-UHFFFAOYSA-N
Smiles	O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1
InChI	InChI=1S/C18H14FN5O/c19-14-9-21-7-5-13(14)17-16(12-2-1-6-20-8-12)23-15(10-22-17)24-18(25)11-3-4-11/h1-2,5-11H,3-4H2,(H,23,24,25)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H14FN5O
Molecular Weight	335.34
AlogP	3.09
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	80.66
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	25.0

Pharmacology

Mechanism of Action	Action	Reference
Adenosine A2b receptor antagonist	ANTAGONIST	PubMed PubMed

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	-	120-512	-	24-24	17-61

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	120	-	24-24	17-67
Mus musculus	-	512	-	-	0-81

Target Conservation


Protein: Adenosine A2b receptor Description: Adenosine receptor A2b Organism : Homo sapiens P29275 ENSG00000170425

Cross References

Resources	Reference
ChEMBL	CHEMBL1672627
FDA SRS	3EBU6WKP85
SureChEMBL	SCHEMBL3075657
ZINC	ZINC000035000463

CONTENTS

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...

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Last update: Monday, 3 November 2025