preladenant


SMILES COCCOc1ccc(cc1)N1CCN(CC1)CCn1ncc2c1nc(N)n1c2nc(n1)c1ccco1
InChIKey DTYWJKSSUANMHD-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 12
Hydrogen bond donors 1
Rotatable bonds 9
Molecular weight (Da) 503.2

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Ligand site mutations A2A

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Human Adenosine A pKi 6.0 6.0 6.0 Guide to Pharmacology
A2A AA2AR Human Adenosine A pKi 9.05 9.05 9.05 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKi 6.0 6.0 6.0 Guide to Pharmacology
A3 AA3R Human Adenosine A pKi 6.0 6.0 6.0 Guide to Pharmacology
A2A AA2AR Rat Adenosine A pKi 8.6 8.89 9.18 ChEMBL
A1 AA1R Rat Adenosine A pKi 7.16 7.16 7.16 ChEMBL
A2A AA2AR Human Adenosine A pKi 8.3 8.96 9.3 ChEMBL
A2A AA2AR Human Adenosine A pKd 9.5 9.5 9.5 ChEMBL
A1 AA1R Human Adenosine A pKi 5.83 6.3 6.53 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database