| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 31st, 2005 | 23 | Yes |
Popular Name: Reboxetine Reboxetine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 635724-55-9 , 71620-89-8 , 93851-87-7 , 98769-81-4 , 98769-84-7
(+-)-(2R*)-2-((alphaR*)-alpha-(o-Ethoxyphenoxy)benzyl)morpholine
(2R)-2-[(R)-(2-ethoxyphenoxy)-phenylmethyl]morpholine
(2R)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine
(2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine
2-((2-Ethoxyphenoxy)(phenyl)methyl)morpholine methanesulfonate
2-((2-ethoxyphenoxy)benzyl)morpholine methanesulfonate
2-[(2-ethoxyphenoxy)-phenyl-methyl]morpholine
2-[(2-ethoxyphenoxy)-phenylmethyl]morpholine
635724-55-9; D09341; Esreboxetine succinate (USAN)
Esreboxetine (USAN); Esreboxetine Succinate (USAN)
INN); Reboxetine Mesylate (USAN)
Morpholine, 2-((R)-(2-ethoxyphenoxy)phenylmethyl)-, (2R)-rel-
| 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 | 7.92 | -45.28 | 2 | 4 | 1 | 44 | 314.405 | 6 | ↓ |
| Hi High (pH 8-9.5) | 2.83 | 6.82 | -8.25 | 1 | 4 | 0 | 40 | 313.397 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 2.23e-02 g/l | DrugBank-approved |
| PUBCHEM_PATENT_ID | US4364800; US4479527; US4531566; US4676963; WO1991012305A1; WO1999004813A1; WO1999011208A1; WO1999052518A2; WO1999052531A1; WO1999056559A1; WO1999058130A1; WO2000000120A1 | IBM Patent Data |
| 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 |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 1.1 | 0.55 | Binding ≤ 1μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 13.7 | 0.48 | Binding ≤ 1μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 129 | 0.42 | Binding ≤ 1μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 503 | 0.38 | Binding ≤ 1μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 60 | 0.44 | Binding ≤ 10μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 13.7 | 0.48 | Binding ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 1.1 | 0.55 | 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 |
