| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 31st, 2005 | 23 | Yes |
Popular Name: Reboxetine Mesylate Reboxetine Mesylate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 71620-89-8 , 71620-89-8; 93851-86-6; 98769-81-4; 98769-84-7; 98819-77-3 , 93851-87-7 , 98769-81-4 , 98769-84-7 , 98819-77-3 , [98769-84-7]
2-((2-Ethoxyphenoxy)(phenyl)methyl)morpholine methanesulfonate
2-[(2-ethoxyphenoxy)-phenyl-methyl]morpholine
2-[(2-ethoxyphenoxy)-phenylmethyl]morpholine
98769-84-7; D02573; Reboxetine mesilate; Reboxetine mesylate (USAN); Vestra (TN)
D08472; Edronax (TN); Reboxetine (INN)
| 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) | 2.83 | 7.87 | -46.18 | 2 | 4 | 1 | 44 | 314.405 | 6 | ↓ |
| Hi High (pH 8-9.5) | 2.83 | 6.8 | -8.72 | 1 | 4 | 0 | 40 | 313.397 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0714411B1; EP0838217A3; EP0909561A2; EP0919234A2; EP0919235A1; EP0919236A1; EP0929303A2; EP0994867A1; US5804209; US5827853; US6028070; US6046193; US6066643; US6096742; US6114336; US6117855; WO1995034582A1; WO1998015277A2; WO1999001444A1; WO1999011208A1 | IBM Patent Data |
| Target | Others | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q9WTR4-2-E | Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic | Eukaryotes | 14 | 0.48 | Binding ≤ 10μM |
| SC6A2-2-E | Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic | Eukaryotes | 5 | 0.51 | Binding ≤ 10μM |
| SC6A3-3-E | Dopamine Transporter (cluster #3 Of 3), Eukaryotic | Eukaryotes | 60 | 0.44 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 503 | 0.38 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 60 | 0.44 | Binding ≤ 1μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 13.7 | 0.48 | Binding ≤ 1μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 1.1 | 0.55 | Binding ≤ 1μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 503 | 0.38 | Binding ≤ 1μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 129 | 0.42 | Binding ≤ 1μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 60 | 0.44 | Binding ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 1.1 | 0.55 | Binding ≤ 10μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 13.7 | 0.48 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 503 | 0.38 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 129 | 0.42 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| Na+/Cl- dependent neurotransmitter transporters |
