| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 6th, 2010 | 35 | Yes |
Popular Name: 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(4-pyridylmethylamino)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) | 3.65 | 13.75 | -16.04 | 1 | 8 | 0 | 87 | 474.471 | 7 | ↓ |
| Lo Low (pH 4.5-6) | 3.65 | 14.19 | -49.94 | 2 | 8 | 1 | 88 | 475.479 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R-2-E | Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 1191 | 0.24 | Binding ≤ 10μM |
| AA2AR-1-E | Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 50 | 0.29 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 50 | 0.29 | Binding ≤ 1μM |
| AA1R_HUMAN | P30542 | Adenosine A1 Receptor, Human | 1191 | 0.24 | Binding ≤ 10μM |
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 50 | 0.29 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adenosine P1 receptors | |
| G alpha (i) signalling events | |
| G alpha (s) signalling events | |
| NGF-independant TRKA activation |
