2-hexynyl-NECA


SMILES CCCCC#Cc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C(=O)NCC
InChIKey FDEACFAXFCKCHZ-MOROJQBDSA-N

Chemical properties

Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 5
Molecular weight (Da) 388.2

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Human Adenosine A pKi 7.2 7.2 7.2 Guide to Pharmacology
A2A AA2AR Human Adenosine A pKi 8.2 8.25 8.3 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKi 6.6 6.6 6.6 Guide to Pharmacology
A3 AA3R Human Adenosine A pKi 8.6 8.6 8.6 Guide to Pharmacology
A3 AA3R Rat Adenosine A pKi 7.59 7.59 7.59 ChEMBL
A1 AA1R Rat Adenosine A pKi 5.5 6.73 7.36 ChEMBL
A2A AA2AR Rat Adenosine A pKi 8.66 8.66 8.66 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Rat Adenosine A pIC50 5.36 5.36 5.36 ChEMBL
A2A AA2AR Rat Adenosine A pEC50 6.22 6.22 6.22 ChEMBL