| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 27 | Yes |
Popular Name: Volinanserin Volinanserin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 139290-65-6 , 139290-69-0
(+/-)-ALPHA-(2,3-DIMETHOXY-PHENYL)-1-[2-(4-FLUOROPHENYL)ETHYL]-4-PIPERIDINE-METHANOL
(R)-(+)-alpha-(2,3-dimethoxyphenyl)-1-[2-(4-fluoro-phenyl)ethyl]-4-piperidine methanol
(R)-(2,3-Dimethoxyphenyl)(1-(4-fluorophenethyl)piperidin-4-yl)methanol
| 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) | 3.72 | 1.29 | -44.83 | 2 | 4 | 1 | 43 | 374.476 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | WO1999046245A2 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2A-1-E | Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2 | 0.45 | Binding ≤ 10μM |
| 5HT2C-1-E | Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 13 | 0.41 | Binding ≤ 10μM |
| KCNH2-5-E | HERG (cluster #5 Of 5), Eukaryotic | Eukaryotes | 1100 | 0.31 | Binding ≤ 10μM |
| KCNQ1-1-E | Voltage-gated Potassium Channel Subunit Kv7.1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1060 | 0.31 | Binding ≤ 10μM |
| 5HT2A-2-E | Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 0 | 0.00 | Functional ≤ 10μM |
| 5HT2B-1-E | Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1259 | 0.31 | Functional ≤ 10μM |
| 5HT2C-1-E | 5-hydroxytryptamine Receptor 2C (cluster #1 Of 2), Eukaryotic | Eukaryotes | 316 | 0.34 | Functional ≤ 10μM |
| HRH1-1-E | Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1000 | 0.31 | Functional ≤ 10μM |
| Z104304-1-O | Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other | Other | 420 | 0.33 | Binding ≤ 10μM |
| DRD2-2-E | Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic | Eukaryotes | 2250 | 0.29 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 420 | 0.33 | Binding ≤ 1μM |
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 0.3 | 0.49 | Binding ≤ 1μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 0.1 | 0.52 | Binding ≤ 1μM |
| 5HT2C_HUMAN | P28335 | Serotonin 2c (5-HT2c) Receptor, Human | 107 | 0.36 | Binding ≤ 1μM |
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 420 | 0.33 | Binding ≤ 10μM |
| DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 1300 | 0.31 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 1099.9932 | 0.31 | Binding ≤ 10μM |
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 0.3 | 0.49 | Binding ≤ 10μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 0.1 | 0.52 | Binding ≤ 10μM |
| 5HT2C_HUMAN | P28335 | Serotonin 2c (5-HT2c) Receptor, Human | 107 | 0.36 | Binding ≤ 10μM |
| KCNQ1_HUMAN | P51787 | Voltage-gated Potassium Channel Subunit Kv7.1, Human | 1060 | 0.31 | Binding ≤ 10μM |
| HRH1_HUMAN | P35367 | Histamine H1 Receptor, Human | 1000 | 0.31 | Functional ≤ 10μM |
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 0.1 | 0.52 | Functional ≤ 10μM |
| 5HT2B_HUMAN | P41595 | Serotonin 2b (5-HT2b) Receptor, Human | 1258.92541 | 0.31 | Functional ≤ 10μM |
| 5HT2C_HUMAN | P28335 | Serotonin 2c (5-HT2c) Receptor, Human | 316.227766 | 0.34 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine receptors | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| Histamine receptors | |
| Serotonin receptors | |
| Voltage gated Potassium channels |
