| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 11th, 2009 | 21 | Yes |
Popular Name: 4-(3,4-Dichlorophenyl)-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline 4-(3,4-Dichlorophenyl)-7-methoxy…
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CAS Numbers: 34041-84-4 , 67165-56-4 , [67165-56-4]
(4-chlorophenyl)(4-(pyrrolidin-3-yloxy)phenyl)methanone hydrochloride
(4-Chlorophenyl)[4-(3-pyrrolidinyloxy)phenyl]-methanone hydrochloride
4-(3,4-Dichlorophenyl)-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
| 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) | 4.44 | 8.04 | -5.16 | 0 | 2 | 0 | 12 | 322.235 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2A-1-E | Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 37 | 0.50 | Binding ≤ 10μM |
| 5HT2B-1-E | Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 37 | 0.50 | Binding ≤ 10μM |
| 5HT2C-1-E | Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 37 | 0.50 | Binding ≤ 10μM |
| Q9WTR4-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 9 | 0.54 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 15 | 0.52 | Binding ≤ 10μM |
| SC6A4-3-E | Serotonin Transporter (cluster #3 Of 4), Eukaryotic | Eukaryotes | 18 | 0.52 | Binding ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 5), Other | Other | 4 | 0.56 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 10.9 | 0.53 | Binding ≤ 1μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 4.4 | 0.56 | Binding ≤ 1μM |
| Z50597 | Z50597 | Rattus Norvegicus | 14.6 | 0.52 | Binding ≤ 1μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 37 | 0.50 | Binding ≤ 1μM |
| 5HT2B_RAT | P30994 | Serotonin 2b (5-HT2b) Receptor, Rat | 37 | 0.50 | Binding ≤ 1μM |
| 5HT2C_RAT | P08909 | Serotonin 2c (5-HT2c) Receptor, Rat | 37 | 0.50 | Binding ≤ 1μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 10.3 | 0.53 | Binding ≤ 1μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 10.9 | 0.53 | Binding ≤ 10μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 4.4 | 0.56 | Binding ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 14.6 | 0.52 | Binding ≤ 10μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 37 | 0.50 | Binding ≤ 10μM |
| 5HT2B_RAT | P30994 | Serotonin 2b (5-HT2b) Receptor, Rat | 37 | 0.50 | Binding ≤ 10μM |
| 5HT2C_RAT | P08909 | Serotonin 2c (5-HT2c) Receptor, Rat | 37 | 0.50 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 10.3 | 0.53 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| G alpha (q) signalling events | |
| Na+/Cl- dependent neurotransmitter transporters | |
| Serotonin receptors |
