| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 7th, 2010 | 24 | Yes |
Popular Name: N-ethyl-N-[2-(1-piperidyl)ethyl]-2-[2-(trifluoromethoxy)phenyl]ethanamine N-ethyl-N-[2-(1-piperidyl)ethyl]…
| 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) | 4.38 | 9.46 | -31.42 | 1 | 3 | 1 | 17 | 345.429 | 9 | ↓ |
| Mid Mid (pH 6-8) | 4.38 | 9.38 | -36.33 | 1 | 3 | 1 | 17 | 345.429 | 9 | ↓ |
| Mid Mid (pH 6-8) | 4.38 | 11.6 | -112.56 | 2 | 3 | 2 | 18 | 346.437 | 9 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 9530 | 0.29 | Binding ≤ 10μM |
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 6 | 0.48 | Binding ≤ 10μM |
| DRD2-2-E | Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic | Eukaryotes | 213 | 0.39 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 213 | 0.39 | Binding ≤ 1μM |
| SGMR1_RAT | Q9R0C9 | Sigma Opioid Receptor, Rat | 6 | 0.48 | Binding ≤ 1μM |
| DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 213 | 0.39 | Binding ≤ 10μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 9530 | 0.29 | Binding ≤ 10μM |
| SGMR1_RAT | Q9R0C9 | Sigma Opioid Receptor, Rat | 6 | 0.48 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| Dopamine receptors | |
| G alpha (i) signalling events | |
| Na+/Cl- dependent neurotransmitter transporters |
