| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 9th, 2008 | 18 | Yes |
Popular Name: 2-(4-Chlorophenoxy)-5-Fluoro-N-Methylbenzylamine 2-(4-Chlorophenoxy)-5-Fluoro-N-M…
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CAS Number: 289717-57-3
| 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) | 4.02 | 1.17 | -39.03 | 2 | 2 | 1 | 26 | 266.723 | 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 | 495 | 0.49 | Binding ≤ 10μM |
| KCNH2-2-E | HERG (cluster #2 Of 5), Eukaryotic | Eukaryotes | 7390 | 0.40 | Binding ≤ 10μM |
| SC6A4-3-E | Serotonin Transporter (cluster #3 Of 4), Eukaryotic | Eukaryotes | 9 | 0.63 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 495 | 0.49 | Binding ≤ 1μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 9.47 | 0.62 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 7390 | 0.40 | Binding ≤ 10μM |
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 495 | 0.49 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 9.47 | 0.62 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (q) signalling events | |
| Serotonin receptors | |
| Voltage gated Potassium channels |
