| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 24th, 2009 | 32 | Yes |
Popular Name: 8-[4-[4-(5-fluoro-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]quinoline 8-[4-[4-(5-fluoro-1H-indol-3-yl)…
None
| 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) | 3.73 | 14.56 | -41.77 | 2 | 4 | 1 | 36 | 429.563 | 3 | ↓ |
| Mid Mid (pH 6-8) | 3.73 | 13.17 | -9.32 | 1 | 4 | 0 | 35 | 428.555 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | WO2000040554A1 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT1A-1-E | Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 7 | 0.36 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 39 | 0.32 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 6.5 | 0.36 | Binding ≤ 1μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 39.3 | 0.32 | Binding ≤ 1μM |
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 6.5 | 0.36 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 39.3 | 0.32 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (i) signalling events | |
| Serotonin receptors |
