imaradenant


SMILES Nc1nnc(c(n1)c1ccc(cc1)F)c1cc(C)nc(c1)Cl
InChIKey NCWQLHHDGDXIJN-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 2
Molecular weight (Da) 315.1

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Structure pdb 6GT3
Ligand site mutations A2A

Sankey plot

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2A AA2AR Human Adenosine A pKi 8.77 8.77 8.77 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKi 7.19 7.19 7.19 Guide to Pharmacology
A2A AA2AR Human Adenosine A pKi 8.76 8.77 8.77 ChEMBL
A1 AA1R Human Adenosine A pKi 6.88 6.88 6.88 ChEMBL
A1 AA1R Human Adenosine A pKi 6.8 6.8 6.8 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKi 7.25 7.25 7.25 ChEMBL
A3 AA3R Human Adenosine A pKi 4.64 4.64 4.64 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2A AA2AR Human Adenosine A pEC50 6.14 6.14 6.14 ChEMBL
A2A AA2AR Human Adenosine A pIC50 6.53 6.53 6.53 ChEMBL