| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 21 | Yes |
Popular Name: DULOXETINE DULOXETINE
Find On: PubMed — Wikipedia — Google
CAS Numbers: 116539-59-4 , 116539-60-7 , 116817-11-9 , 116817-13-1 , 136434-34-9 , 910138-96-4 , [116817-11-9]
(R,S)-Duloxetine hydrochloride
(S)-N-Methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine
| 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) | 4.69 | -0.36 | -43.1 | 2 | 2 | 1 | 25 | 298.431 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Patent Database Links | EP0814084; EP0908186; EP0924205; EP1258253; EP1514559; EP1547650; EP1600156; EP1621193; EP1671628; EP1690861; EP1723957; EP1767217; EP1795196; EP1820800; EP1867641; EP1870096; EP1938840; US2001003749; US2004142904; US2005084943; US2005085475; US2006135511 | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q63380-1-E | Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 16 | 0.52 | Binding ≤ 10μM |
| SC6A2-2-E | Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic | Eukaryotes | 20 | 0.51 | Binding ≤ 10μM |
| SC6A2-2-E | Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic | Eukaryotes | 61 | 0.48 | Binding ≤ 10μM |
| SC6A3-3-E | Dopamine Transporter (cluster #3 Of 3), Eukaryotic | Eukaryotes | 870 | 0.40 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1 | 0.60 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 9 | 0.54 | Binding ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 9 | 0.54 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 550 | 0.42 | Binding ≤ 1μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 660 | 0.41 | Binding ≤ 1μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 13.2 | 0.53 | Binding ≤ 1μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 8.8 | 0.54 | Binding ≤ 1μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 2.5 | 0.57 | Binding ≤ 1μM |
| Q63380_RAT | Q63380 | Transporter, Rat | 16 | 0.52 | Binding ≤ 1μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 550 | 0.42 | Binding ≤ 10μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 660 | 0.41 | Binding ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 13.2 | 0.53 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 8.8 | 0.54 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 2.5 | 0.57 | Binding ≤ 10μM |
| Q63380_RAT | Q63380 | Transporter, Rat | 16 | 0.52 | Binding ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 16 | 0.52 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| Na+/Cl- dependent neurotransmitter transporters |
