| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 15th, 2010 | 27 | Yes |
N-[4-[(2S)-3-[[2-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropoxy]phenyl]-methanesulfonamide
| 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) | 3.10 | 3.98 | -66.19 | 4 | 6 | 1 | 92 | 434.365 | 10 | ↓ |
| Hi High (pH 8-9.5) | 3.10 | 2.75 | -44.85 | 2 | 6 | -1 | 90 | 432.349 | 10 | ↓ |
| Hi High (pH 8-9.5) | 3.10 | 4.15 | -79.76 | 3 | 6 | 0 | 94 | 433.357 | 10 | ↓ |
| Hi High (pH 8-9.5) | 3.10 | 2.58 | -16.27 | 3 | 6 | 0 | 88 | 433.357 | 10 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 730 | 0.32 | Binding ≤ 10μM |
| NMDZ1-3-E | Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #3 Of 6), Eukaryotic | Eukaryotes | 50 | 0.38 | Binding ≤ 10μM |
| SC6A2-2-E | Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic | Eukaryotes | 500 | 0.33 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 500 | 0.33 | Binding ≤ 10μM |
| Z102317-1-O | Brain (cluster #1 Of 1), Other | Other | 170 | 0.35 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 500 | 0.33 | Binding ≤ 1μM |
| NMDZ1_RAT | P35439 | Glutamate (NMDA) Receptor Subunit Zeta 1, Rat | 50 | 0.38 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 730 | 0.32 | Binding ≤ 1μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 500 | 0.33 | Binding ≤ 1μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 500 | 0.33 | Binding ≤ 10μM |
| NMDZ1_RAT | P35439 | Glutamate (NMDA) Receptor Subunit Zeta 1, Rat | 50 | 0.38 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 730 | 0.32 | Binding ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 500 | 0.33 | Binding ≤ 10μM |
| Z102317 | Z102317 | Brain | 170 | 0.35 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CREB phosphorylation through the activation of CaMKII | |
| Dopamine clearance from the synaptic cleft | |
| EPHB-mediated forward signaling | |
| Na+/Cl- dependent neurotransmitter transporters | |
| Ras activation uopn Ca2+ infux through NMDA receptor | |
| Unblocking of NMDA receptor, glutamate binding and activation | |
| Voltage gated Potassium channels |
