| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 31st, 2010 | 34 | Yes |
Popular Name: 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(3-pyridylamino)purin-8-one 7-[(2,6-difluorophenyl)methyl]-9…
| 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) | 4.19 | 13.89 | -15.36 | 1 | 8 | 0 | 87 | 460.444 | 6 | ↓ |
| Lo Low (pH 4.5-6) | 4.19 | 14.34 | -49 | 2 | 8 | 1 | 88 | 461.452 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R-2-E | Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 1833 | 0.24 | Binding ≤ 10μM |
| AA2AR-1-E | Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 111 | 0.29 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 111 | 0.29 | Binding ≤ 1μM |
| AA1R_HUMAN | P30542 | Adenosine A1 Receptor, Human | 1833 | 0.24 | Binding ≤ 10μM |
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 111 | 0.29 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adenosine P1 receptors | |
| G alpha (i) signalling events | |
| G alpha (s) signalling events | |
| NGF-independant TRKA activation |
