| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 5th, 2008 | 24 | Yes |
Popular Name: Azaperone Azaperone
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1649-18-9 , [1649-18-9]
1-(4-Fluoro-phenyl)-4-(4-pyridin-2-yl-piperazin-1-yl)-butan-1-one
1-(4-Fluorophenyl)-4-(4-(pyridin-2-yl)piperazin-1-yl)butan-1-one
1-(4-fluorophenyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]butan-1-one
| 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) | 2.88 | 8.18 | -35.73 | 1 | 4 | 1 | 38 | 328.411 | 6 | ↓ |
| Mid Mid (pH 6-8) | 2.88 | 10.21 | -47.16 | 1 | 4 | 1 | 38 | 328.411 | 6 | ↓ |
| Mid Mid (pH 6-8) | 2.88 | 7.89 | -11.06 | 0 | 4 | 0 | 36 | 327.403 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| mechanism | 5-HT receptor antagonist | IBScreen Bioactives ZereneX Building Blocks |
| mechanism | Dopamine antagonist | IBScreen Bioactives |
| Target | Dopamine Receptor | Selleck Chemicals |
| PUBCHEM_PATENT_ID | EP0105361A1; EP0197571A2; EP0197571B1; EP0227173A2; EP0227173B1; EP0293947A1; EP0293947B1; EP0308476A1; EP0308476B1; EP0313515A1; EP0313515B1; EP0317001A1; EP0317001B1; EP0361271A1; EP0361271B1; EP0446993B1; EP0636634A1; EP0636634B1; EP0652867A1; EP067336 | IBM Patent Data |
| biological_use | Neuroleptic | IBScreen Bioactives |
| Target | Others | Selleck Chemicals |
| biological_use | Psychosedative | IBScreen Bioactives ZereneX Building Blocks |
| biological_use | Sedative | IBScreen Bioactives |
| Therapy | tranquilizer, neuroleptic, alpha adrenergic blocker | SMDC Pharmakon |
| biological_use | Vet. tranquilliser | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRD3-1-E | Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 53 | 0.42 | Binding ≤ 10μM |
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 342 | 0.38 | Binding ≤ 10μM |
| Z100491-1-O | Sigma 2 Receptor (cluster #1 Of 2), Other | Other | 51 | 0.43 | Binding ≤ 10μM |
| DRD2-6-E | Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic | Eukaryotes | 52 | 0.42 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 52 | 0.42 | Binding ≤ 1μM |
| DRD3_HUMAN | P35462 | Dopamine D3 Receptor, Human | 53 | 0.42 | Binding ≤ 1μM |
| Z100491 | Z100491 | Sigma 2 Receptor | 51 | 0.43 | Binding ≤ 1μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 342 | 0.38 | Binding ≤ 1μM |
| DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 52 | 0.42 | Binding ≤ 10μM |
| DRD3_HUMAN | P35462 | Dopamine D3 Receptor, Human | 53 | 0.42 | Binding ≤ 10μM |
| Z100491 | Z100491 | Sigma 2 Receptor | 51 | 0.43 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 342 | 0.38 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine receptors | |
| G alpha (i) signalling events |
