| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 24 | Yes |
Popular Name: Citalopram Hydrobromide Citalopram Hydrobromide
Find On: PubMed — Wikipedia — Google
CAS Numbers: 128196-01-0 , 219861-08-2 , 219861-53-7 , 59729-32-7 , 59729-33-8 , 85118-27-0 , [59729-32-7]
(+)-citalopram; (S)-citalopram; S(+)-citalopram; S-(+)-citalopram; escitalopram
(+)-Citalopram;(S)-Citalopram;Cipralex;Escitalopram;Lexapro;S(+)-Citalopram;S-(+)-Citalopram
(S)-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile
1,3-Dihydro-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-5-isobenzofurancarbonitrile
1,3-dihydro[3,4]benzofuran-5-carbonitrile
1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile hydrobromide
1-(3-(Dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrochloride
1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile hydrobromide
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
128196-01-0; D07913; Escitalopram (INN); Esertia (TN)
5-Isobenzofurancarbonitrile, 1,3-dihydro-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-
5-Isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-
59729-32-7; Celexa (TN); Citalopram hydrobromide (USAN); D00822
59729-33-8; C07572; Citalopram
85118-27-0; Citalopram hydrochloride; D07705; Seropram (TN)
CPD000465669; Citalopram; SAM002589960
CPD000469191; ESCITALOPRAM OXALATE
| 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) | 3.17 | 11.27 | -44.53 | 1 | 3 | 1 | 37 | 325.407 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Target | 5-HT Receptor | Selleck Chemicals |
| ALOGPS_SOLUBILITY | 5.88e-03 g/l | DrugBank-approved |
| mechanism | 5HT re-uptake inhibitor | IBScreen Bioactives |
| purity | 9.500000000000000e+001 | Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Indications | Antidepressant | KeyOrganics Bioactives |
| biological_use | Antidepressant Drug | IBScreen Bioactives |
| Therapy | antidepressant, 5HT reuptake inhibitor | SMDC Iconix |
| Patent Database Links | EP1298124; EP1988086; US2005065207; US2005065209; US2005147674; US2005154051; US2005154052; US2005197388; US2007190624; US2007203231; WO2005077891; WO2005084643; WO2006106531; WO2007100430 | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : C-6178; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE CRYSTALLINE POWDER | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: C-6178; SUPPLIER_COMMENTS: WHITE CRYSTALLINE POWDER | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2-5-E | HERG (cluster #5 Of 5), Eukaryotic | Eukaryotes | 5400 | 0.31 | Binding ≤ 10μM |
| Q63380-1-E | Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5950 | 0.30 | Binding ≤ 10μM |
| Q9WTR4-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 6190 | 0.30 | Binding ≤ 10μM |
| SC6A2-2-E | Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic | Eukaryotes | 6190 | 0.30 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3 | 0.50 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 8150 | 0.30 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1 | 0.53 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 3 | 0.50 | Binding ≤ 10μM |
| Q9WTR4-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8800 | 0.29 | Functional ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2 | 0.51 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_MOUSE | Q61327 | Dopamine Transporter, Mouse | 2.9 | 0.50 | Binding ≤ 1μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 0.89 | 0.53 | Binding ≤ 1μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 1 | 0.53 | Binding ≤ 1μM |
| SC6A3_MOUSE | Q61327 | Dopamine Transporter, Mouse | 2.9 | 0.50 | Binding ≤ 10μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 8150 | 0.30 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 3981.07171 | 0.31 | Binding ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 6190 | 0.30 | Binding ≤ 10μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 6190 | 0.30 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 0.89 | 0.53 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 1 | 0.53 | Binding ≤ 10μM |
| Q63380_RAT | Q63380 | Transporter, Rat | 5950 | 0.30 | Binding ≤ 10μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 8800 | 0.29 | Functional ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 1.8 | 0.51 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| Na+/Cl- dependent neurotransmitter transporters | |
| Voltage gated Potassium channels |
