| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 9th, 2009 | 20 | Yes |
Popular Name: 3-(3,4-dichlorophenoxy)-4-(methylaminomethyl)benzonitrile 3-(3,4-dichlorophenoxy)-4-(methy…
| 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) | 4.22 | 8.58 | -50.41 | 2 | 3 | 1 | 50 | 308.188 | 4 | ↓ |
| Mid Mid (pH 6-8) | 4.22 | 7.06 | -7.34 | 1 | 3 | 0 | 45 | 307.18 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2A-2-E | Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic | Eukaryotes | 315 | 0.46 | Binding ≤ 10μM |
| KCNH2-5-E | HERG (cluster #5 Of 5), Eukaryotic | Eukaryotes | 1310 | 0.41 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 315 | 0.46 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 1310 | 0.41 | Binding ≤ 10μM |
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 315 | 0.46 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (q) signalling events | |
| Serotonin receptors | |
| Voltage gated Potassium channels |
