UCSF

ZINC01536779

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 21 Yes

Other Names:

(+)-(S)-N-Methyl-gamma-(1-naphthyloxy)-2-thiophenepropylamine hydrochloride; (+)-N-methyl-gamma-(1-napthlenloxy)-2-thiophenepropan-amine hydrochloride; 2-Thiophenepropanamine, N-methyl-gamma-(1-naphthalenyloxy)-, hydrochloride, (S)-; 2-Thiophenepropanamin

(+-)-duloxetine

(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine

(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine hydrochloride; Cymbalta; duloxetine hydrochloride

(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

(RS)-Duloxetine hydrochloride

(S)-Duloxetine

(S)-Duloxetine hydrochloride

(S)-Duloxetine; (S)-N-Methyl-gamma-(1-naphthalenyloxy)-2-thiophenepropanamine; 2-Thiophenepropanamine, N-methyl-gamma-(1-naphthalenyloxy)-, (S)-; 2-Thiophenepropanamine, N-methyl-gamma-(1-naphthalenyloxy)-, (gammaS)-; C18H19NOS; Cymbalta; Duloxetine; Dulo

(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

oxetine

116539-59-4

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)-

AC-15704

AC1L1U0Q

AC1Q57H7

Ariclaim

C18H19NOS

CHEBI:36795

CHEMBL1175

CID60835

CPD000449282

CPD000449282; Duloxetine

CPD000449282; Duloxetine; SAM001247059

Cymbalta

D07880

DAP001341

DB00476

Duloxetine

Duloxetine (BAN

Duloxetine (INN)

Duloxetine HCl

Duloxetine HCl (Cymbalta)

Duloxetine Hydrochloride

Duloxetine [INN:BAN]

duloxetine, (+)-isomer

Duloxetine, HCl

HMS2051I05

HSDB 7368

INN); Duloxetine HCl (FDA

INN); Duloxetine Hydrochloride (FDA

LS-172322

LS-190097

LY 248686

LY-248686

LY-264453

METHYLNAPHTHALENYLOXYTHIOPHENYLPROPANAMINEHYDROCHLORID

MFCD00865446

MFCD06407958

MFCD06801358

MFCD09750960

MFCD09752117

MLS000758267

MLS001423946

MolPort-003-847-038

N-Methyl-gama- -2-thiophenepropanamine

N/A

NA

NCGC00164559-01

PDSP1_000969

PDSP1_001385

PDSP2_000953

PDSP2_001369

QB-4937

SAM001247059

SMR000449282

UNII-O5TNM5N07U

USAN)

Xeristar

Yentreve

Yentreve (TN)

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

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

Vendor Notes

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

Activity (Go SEA)

Clustered Target Annotations
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
ChEMBL Target Annotations
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
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 16 0.52 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 7.5 0.54 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_BOVIN P27922 Dopamine Transporter, Bovin 240 0.44 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 370 0.43 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 240 0.44 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 16 0.52 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 7.5 0.54 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
SC6A4_MOUSE Q60857 Serotonin Transporter, Mouse 0.8 0.61 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

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Dopamine clearance from the synaptic cleft
Fatty acids
Miscellaneous substrates
Na+/Cl- dependent neurotransmitter transporters
Xenobiotics

Analogs ( Draw Identity 99% 90% 80% 70% )