| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 14th, 2010 | 33 | Yes |
Popular Name: 7-[(2,6-difluorophenyl)methyl]-2-(2-dimethylaminoethylamino)-9-(3-methoxyphenyl)purin-8-one 7-[(2,6-difluorophenyl)methyl]-2…
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 3.58 | 13.81 | -52.42 | 2 | 8 | 1 | 78 | 455.489 | 8 | ↓ |
| Hi High (pH 8-9.5) | 3.58 | 11.34 | -14.18 | 1 | 8 | 0 | 77 | 454.481 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R-2-E | Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 10000 | 0.21 | Binding ≤ 10μM |
| AA2AR-1-E | Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 261 | 0.28 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 261 | 0.28 | Binding ≤ 1μM |
| AA1R_HUMAN | P30542 | Adenosine A1 Receptor, Human | 10000 | 0.21 | Binding ≤ 10μM |
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 261 | 0.28 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adenosine P1 receptors | |
| G alpha (i) signalling events | |
| G alpha (s) signalling events | |
| NGF-independant TRKA activation |
