| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 5th, 2008 | 30 | Yes |
Popular Name: Domperidone Domperidone
Find On: PubMed — Wikipedia — Google
CAS Numbers: 57808-66-9 , 99497-03-7 , [57808-66-9] , [99497-03-7]
4-(5-Chloro-2-oxo-1-benzimidazolinyl)-1-[3-(2-oxobenzimidazolinyl)propyl]piperidine
5-chloro-1-(1-(3-(2-oxo-1-benzimidazolinyl)propyl)-4-piperidyl)-2-benzimidazolinone
57808-66-9; D01745; Domperidone (JP16/USAN/INN); Motilium (TN)
57808-66-9; Domperidone; Prestwick_794
6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
99497-03-7; D07868; Domperidone (TN); Domperidone maleate
domperidona; domperidone; domperidonum
| 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) | 3.31 | 10.53 | -50.12 | 3 | 7 | 1 | 80 | 426.928 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_use | Antiemetic drug | ZereneX Building Blocks |
| ALOGPS_SOLUBILITY | 9.25e-02 g/l | DrugBank-approved |
| mechanism | Antidopaminergic | IBScreen Bioactives IBScreen Bioactives |
| Indications | antiemetic | KeyOrganics Bioactives |
| biological_use | Antiemetic drug | IBScreen Bioactives |
| therap | antiemetic, dopamine antagonist | MicroSource Spectrum |
| mechanism | Dopamine D2 antagonist | IBScreen Bioactives |
| Target | Dopamine Receptor | Selleck Chemicals |
| Therapy | Peripheral dopamine receptor antagonist that does not cross the blood-brain barrier; anti-emetic | SMDC Iconix |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRD3-1-E | Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 4 | 0.39 | Binding ≤ 10μM |
| KCNH2-3-E | HERG (cluster #3 Of 5), Eukaryotic | Eukaryotes | 58 | 0.34 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 2), Eukaryotic | Eukaryotes | 162 | 0.32 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 3981 | 0.25 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 998 | 0.28 | Functional ≤ 10μM |
| DRD2-7-E | Dopamine D2 Receptor (cluster #7 Of 24), Eukaryotic | Eukaryotes | 5 | 0.39 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 13.6 | 0.37 | Binding ≤ 1μM |
| DRD3_HUMAN | P35462 | Dopamine D3 Receptor, Human | 3.5 | 0.39 | Binding ≤ 1μM |
| DRD3_RAT | P19020 | Dopamine D3 Receptor, Rat | 2.68 | 0.40 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 162.18101 | 0.32 | Binding ≤ 1μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 13.6 | 0.37 | Binding ≤ 10μM |
| DRD3_HUMAN | P35462 | Dopamine D3 Receptor, Human | 3.5 | 0.39 | Binding ≤ 10μM |
| DRD3_RAT | P19020 | Dopamine D3 Receptor, Rat | 2.68 | 0.40 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 162.18101 | 0.32 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 162 | 0.32 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 10000 | 0.23 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 152 | 0.32 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine receptors | |
| G alpha (i) signalling events | |
| Voltage gated Potassium channels |
No pre-computed analogs available. Try a structural similarity search.