| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 2nd, 2009 | 34 | Yes |
Popular Name: (1R,5S)-N-[bis(4-fluorophenyl)methyl]-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-N-[bis(4-fluorophenyl)me…
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| 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) | 6.99 | 15.68 | -53.87 | 2 | 2 | 1 | 20 | 461.62 | 9 | ↓ |
| Hi High (pH 8-9.5) | 6.99 | 16.73 | -42.29 | 2 | 2 | 1 | 16 | 461.62 | 9 | ↓ |
| Lo Low (pH 4.5-6) | 6.99 | 17.8 | -128.44 | 3 | 2 | 2 | 21 | 462.628 | 9 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACM1-3-E | Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic | Eukaryotes | 438 | 0.26 | Binding ≤ 10μM |
| SC6A2-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1630 | 0.24 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 12 | 0.33 | Binding ≤ 10μM |
| SC6A4-3-E | Serotonin Transporter (cluster #3 Of 4), Eukaryotic | Eukaryotes | 502 | 0.26 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 11.7 | 0.33 | Binding ≤ 1μM |
| ACM1_HUMAN | P11229 | Muscarinic Acetylcholine Receptor M1, Human | 438 | 0.26 | Binding ≤ 1μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 502 | 0.26 | Binding ≤ 1μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 11.7 | 0.33 | Binding ≤ 10μM |
| ACM1_HUMAN | P11229 | Muscarinic Acetylcholine Receptor M1, Human | 438 | 0.26 | Binding ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 1630 | 0.24 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 502 | 0.26 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| G alpha (q) signalling events | |
| Muscarinic acetylcholine receptors | |
| Na+/Cl- dependent neurotransmitter transporters |
