DU172


SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(=O)(=O)F)c2c(c1=O)nc([nH]2)C1CCCCC1
InChIKey KAJVJPLKXGLLDA-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 9
Molecular weight (Da) 519.2

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Structure pdb 5UEN

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Human Adenosine A pKd 9.43 9.5 9.57 ChEMBL
A1 AA1R Human Adenosine A pKi 7.4 7.4 7.4 Guide to Pharmacology
A2A AA2AR Rat Adenosine A pKd 9.57 9.57 9.57 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Human Adenosine A pIC50 7.6 7.6 7.6 ChEMBL
A2A AA2AR Rat Adenosine A pIC50 9.38 9.38 9.38 ChEMBL