| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 8th, 2009 | 26 | Yes |
Popular Name: N-[3-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propyl]-4-fluoro-N-(4-fluorophenyl)aniline N-[3-[(3R,5R)-3,5-dimethylpipera…
| 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) | 4.67 | 10.14 | -40.92 | 2 | 3 | 1 | 23 | 360.472 | 6 | ↓ |
| Lo Low (pH 4.5-6) | 4.67 | 12.14 | -124.79 | 3 | 3 | 2 | 24 | 361.48 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 83 | 0.38 | Binding ≤ 10μM |
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 124 | 0.37 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 77.1 | 0.38 | Binding ≤ 1μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 124 | 0.37 | Binding ≤ 1μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 77.1 | 0.38 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 124 | 0.37 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| Na+/Cl- dependent neurotransmitter transporters |
