| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 7th, 2009 | 33 | Yes |
Popular Name: (1S)-1-[2-[4-(6-cyano-1-naphthyl)piperazin-1-yl]ethyl]isochromane-6-carboxamide (1S)-1-[2-[4-(6-cyano-1-naphthyl…
| 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) | 3.45 | 10.23 | -64.3 | 3 | 6 | 1 | 84 | 441.555 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.45 | 7.92 | -16.14 | 2 | 6 | 0 | 83 | 440.547 | 5 | ↓ |
| 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 | 16 | 0.33 | Binding ≤ 10μM |
| 5HT1B-1-E | Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 15 | 0.33 | Binding ≤ 10μM |
| 5HT1D-1-E | Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1 | 0.38 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 6 | 0.35 | Binding ≤ 10μM |
| Z104304-1-O | Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other | Other | 178 | 0.29 | Binding ≤ 10μM |
| DRD2-4-E | Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic | Eukaryotes | 88 | 0.30 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 178 | 0.29 | Binding ≤ 1μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 88 | 0.30 | Binding ≤ 1μM |
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 16 | 0.33 | Binding ≤ 1μM |
| 5HT1B_HUMAN | P28222 | Serotonin 1b (5-HT1b) Receptor, Human | 15 | 0.33 | Binding ≤ 1μM |
| 5HT1D_HUMAN | P28221 | Serotonin 1d (5-HT1d) Receptor, Human | 1 | 0.38 | Binding ≤ 1μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 5.7 | 0.35 | Binding ≤ 1μM |
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 178 | 0.29 | Binding ≤ 10μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 88 | 0.30 | Binding ≤ 10μM |
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 16 | 0.33 | Binding ≤ 10μM |
| 5HT1B_HUMAN | P28222 | Serotonin 1b (5-HT1b) Receptor, Human | 15 | 0.33 | Binding ≤ 10μM |
| 5HT1D_HUMAN | P28221 | Serotonin 1d (5-HT1d) Receptor, Human | 1 | 0.38 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 5.7 | 0.35 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine receptors | |
| G alpha (i) signalling events | |
| Serotonin receptors |
