| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 21 | Yes |
Popular Name: Duloxetine hydrochloride Duloxetine hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 116539-59-4 , 116817-13-1 , 136434-34-9 , [116817-11-9] , [136434-34-9]
(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine
(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine; (S)-duloxetine; LY 248686
(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine
(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
(R,S)-Duloxetine hydrochloride
(S)-N-Methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine
(S)-N-Methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine hydrochloride
(S)-N-Methyl-gamma-(1-naphthalenyloxy)-2-thiophenepropanamine
116539-59-4; D07880; Duloxetine (INN); Yentreve (TN)
136434-34-9; Cymbalta (TN); D01179; Duloxetine hydrochloride (JAN/USAN)
2-Thiophenepropanamine, N-methyl-gamma-(1-naphthalenyloxy)-, (gammaS)-
2-Thiophenepropanamine, N-methyl-gamma-(1-naphthalenyloxy)-, (S)-
CPD000449282; Duloxetine; SAM001247059
INN); Duloxetine Hydrochloride (FDA
METHYLNAPHTHALENYLOXYTHIOPHENYLPROPANAMINEHYDROCHLORID
| 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 | 9.87 | -43.04 | 2 | 2 | 1 | 26 | 298.431 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 162-166° | Oakwood Chemical |
| ALOGPS_SOLUBILITY | 2.96e-03 g/l | DrugBank-approved |
| Target | 5-HT Receptor | Selleck Chemicals |
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| Purity | 99 | APIChem |
| Therapy | antidepressant | SMDC Pharmakon |
| Indications | antidepressant, urinary incontinence | KeyOrganics Bioactives |
| Warnings | IRRITANT | Matrix Scientific |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100318 | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100318 | NIH Clinical Collection via PubChem |
| Patent Database Links | US2006194869; WO2006071868 | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q63380-1-E | Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3 | 0.57 | Binding ≤ 10μM |
| Q9WTR4-2-E | Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic | Eukaryotes | 8 | 0.54 | Binding ≤ 10μM |
| SC6A2-2-E | Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic | Eukaryotes | 9 | 0.54 | Binding ≤ 10μM |
| SC6A2-2-E | Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic | Eukaryotes | 20 | 0.51 | 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 | 1 | 0.60 | Binding ≤ 10μM |
| CP2D6-2-E | Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 1000 | 0.40 | ADME/T ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 5 | 0.55 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 240 | 0.44 | Binding ≤ 1μM |
| SC6A3_BOVIN | P27922 | Dopamine Transporter, Bovin | 240 | 0.44 | Binding ≤ 1μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 370 | 0.43 | Binding ≤ 1μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 7.5 | 0.54 | Binding ≤ 1μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 16 | 0.52 | Binding ≤ 1μM |
| SC6A4_MOUSE | Q60857 | Serotonin Transporter, Mouse | 0.8 | 0.61 | Binding ≤ 1μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 4.6 | 0.56 | Binding ≤ 1μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 0.501187234 | 0.62 | Binding ≤ 1μM |
| Q63380_RAT | Q63380 | Transporter, Rat | 16 | 0.52 | Binding ≤ 1μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 240 | 0.44 | Binding ≤ 10μM |
| SC6A3_BOVIN | P27922 | Dopamine Transporter, Bovin | 240 | 0.44 | Binding ≤ 10μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 370 | 0.43 | Binding ≤ 10μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 7.5 | 0.54 | Binding ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 16 | 0.52 | Binding ≤ 10μM |
| SC6A4_MOUSE | Q60857 | Serotonin Transporter, Mouse | 0.8 | 0.61 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 4.6 | 0.56 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 0.501187234 | 0.62 | Binding ≤ 10μM |
| Q63380_RAT | Q63380 | Transporter, Rat | 16 | 0.52 | Binding ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 16 | 0.52 | Functional ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 1000 | 0.40 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Dopamine clearance from the synaptic cleft | |
| Fatty acids | |
| Miscellaneous substrates | |
| Na+/Cl- dependent neurotransmitter transporters | |
| Xenobiotics |
