| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 27th, 2005 | 35 | Yes |
1,3,8-Triazaspiro(4.5)decan-4-one, 8-(4,4-bis(4-fluorophenyl)butyl)-1-phenyl-
1,3,8-Triazaspiro(4.5)decan-4-one, 8-(4,4-bis(p-fluorophenyl)butyl)-1-phenyl-
1,3,8-Triazaspiro[4.5]decan-4-one, 8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-
1-Phenyl-4-oxo-8-(4,4-bis(4-fluorophenyl)butyl)-1,3,8-triazaspiro(4,5)decane
1841-19-6; D02629; Fluspirilene (USAN/INN); Imap (TN)
5-26-04-00097 (Beilstein Handbook Reference)
8-(4,4-Bis(p-fluorophenyl)butyl)-1-phenyl-1,3,8-triazaspiro-(4.5)decan-4-one
8-[4,4-bis (p-fluorophenyl)butyl]- 1-phenyl-1,3,8-triazino[4,5]decan-4-one
8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
8-[4,4-bis(4-fluorophenyl)butyl]-4-phenyl-2,4,8-triazaspiro[4.5]decan-1-one
8-[4,4-bis(p-Fluorophenyl)butyl]-1-phenyl-1,3,8-triazino[4.5]decan-4-one
8-[4,4-Bis-(4-fluoro-phenyl)-butyl]-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-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) | 5.54 | 14.47 | -46.59 | 2 | 4 | 1 | 37 | 476.591 | 7 | ↓ |
| Hi High (pH 8-9.5) | 5.54 | 12.23 | -9.8 | 1 | 4 | 0 | 36 | 475.583 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_use | Neuroleptic | ZereneX Building Blocks |
| ALOGPS_SOLUBILITY | 1.67e-03 g/l | DrugBank-approved |
| mechanism | Calcium channel antagonist | IBScreen Bioactives IBScreen Bioactives |
| mechanism | Dopamine antagonist | IBScreen Bioactives |
| biological_use | Neuroleptic | IBScreen Bioactives IBScreen Bioactives |
| biological_use | Psychosedatives | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2B-2-E | Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 151 | 0.27 | Binding ≤ 10μM |
| KCNH2-5-E | HERG (cluster #5 Of 5), Eukaryotic | Eukaryotes | 2300 | 0.23 | Binding ≤ 10μM |
| OPRX-1-E | Nociceptin Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 500 | 0.25 | Binding ≤ 10μM |
| Z103267-1-O | H4 (cluster #1 Of 1), Other | Other | 2400 | 0.22 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 1995 | 0.23 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| OPRX_HUMAN | P41146 | Nociceptin Receptor, Human | 500 | 0.25 | Binding ≤ 1μM |
| 5HT2B_HUMAN | P41595 | Serotonin 2b (5-HT2b) Receptor, Human | 151.4 | 0.27 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 2300 | 0.23 | Binding ≤ 10μM |
| OPRX_HUMAN | P41146 | Nociceptin Receptor, Human | 500 | 0.25 | Binding ≤ 10μM |
| 5HT2B_HUMAN | P41595 | Serotonin 2b (5-HT2b) Receptor, Human | 151.4 | 0.27 | Binding ≤ 10μM |
| Z103267 | Z103267 | H4 | 2400 | 0.22 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 10000 | 0.20 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| Peptide ligand-binding receptors | |
| Serotonin receptors | |
| Voltage gated Potassium channels |
