Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:16:52 UTC |
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Update Date | 2022-03-07 02:52:01 UTC |
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HMDB ID | HMDB0015528 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Quazepam |
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Description | Quazepam is only found in individuals that have used or taken this drug. It is a drug which is a benzodiazepine derivative. It induces impairment of motor function and has hypnotic properties. Quazepam is used to treat insomnia.Benzodiazepines bind nonspecifically to benzodiazepine receptors, which affects muscle relaxation, anticonvulsant activity, motor coordination, and memory. As benzodiazepine receptors are thought to be coupled to gamma-aminobutyric acid-A (GABAA) receptors, this enhances the effects of GABA by increasing GABA affinity for the GABA receptor. Binding of the inhibitory neurotransmitter GABA to the site opens the chloride channel, resulting in a hyperpolarized cell membrane that prevents further excitation of the cell. |
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Structure | FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2 InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2 |
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Synonyms | Value | Source |
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Doral | Kegg | Quiedorm | HMDB |
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Chemical Formula | C17H11ClF4N2S |
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Average Molecular Weight | 386.794 |
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Monoisotopic Molecular Weight | 386.026759579 |
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IUPAC Name | 7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-thione |
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Traditional Name | quazepam |
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CAS Registry Number | 36735-22-5 |
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SMILES | FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2 |
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InChI Identifier | InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2 |
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InChI Key | IKMPWMZBZSAONZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzodiazepines |
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Sub Class | 1,4-benzodiazepines |
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Direct Parent | 1,4-benzodiazepines |
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Alternative Parents | |
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Substituents | - 1,4-benzodiazepine
- Fluorobenzene
- Halobenzene
- Aryl chloride
- Aryl fluoride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Thiolactam
- Ketimine
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organochloride
- Organohalogen compound
- Thiocarbonyl group
- Imine
- Alkyl halide
- Alkyl fluoride
- Hydrocarbon derivative
- Organopnictogen compound
- Organic nitrogen compound
- Organofluoride
- Organonitrogen compound
- Organosulfur compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 137.5 - 139 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.0023 g/L | Not Available | LogP | 4.03 | SANGSTER (1994) |
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Experimental Chromatographic Properties | Experimental Collision Cross SectionsAdduct Type | Data Source | CCS Value (Å2) | Reference |
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[M+H]+ | CBM | 174.9 | 30932474 |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Quazepam GC-MS (Non-derivatized) - 70eV, Positive | splash10-0gb9-3029000000-7fdbd3548f8dc40c67aa | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Quazepam GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-05aa-3988000000-ca1cf29da979ef46dd6c | 2014-09-20 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quazepam 10V, Positive-QTOF | splash10-000i-0009000000-730bd728bfaaccf05e27 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quazepam 20V, Positive-QTOF | splash10-000i-0129000000-3c197f8bad0c1fc0b530 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quazepam 40V, Positive-QTOF | splash10-05n0-9784000000-3d48a5262789fac7cc38 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quazepam 10V, Negative-QTOF | splash10-000i-0009000000-a36c275a492ad160d37e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quazepam 20V, Negative-QTOF | splash10-000i-0009000000-fa965fd3d6200458aae7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quazepam 40V, Negative-QTOF | splash10-014i-8009000000-91764d4555eee81e29e3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quazepam 10V, Positive-QTOF | splash10-000i-0009000000-da2c6c10ae4bedef5b78 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quazepam 20V, Positive-QTOF | splash10-000i-0009000000-b91aef63872938bdd60c | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quazepam 40V, Positive-QTOF | splash10-0002-1296000000-e10c6cacc25b28fa3e82 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quazepam 10V, Negative-QTOF | splash10-000i-0009000000-fde8edd2c12bcf8cbc75 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quazepam 20V, Negative-QTOF | splash10-000i-0009000000-7e421f1b01044078ab51 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quazepam 40V, Negative-QTOF | splash10-001i-2596000000-3d70784f63390510b71b | 2021-10-11 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Expected but not Quantified | Not Quantified | Not Available | Not Available | Taking drug identified by DrugBank entry DB01589 | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Taking drug identified by DrugBank entry DB01589 | | details |
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Abnormal Concentrations |
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| Not Available |
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Predicted Concentrations |
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Blood | 0.000 uM | Adult (>18 years old) | Both | Normal | Predicted based on drug qualities | Blood | 0.000 umol/mmol creatinine | Adult (>18 years old) | Both | Normal | Predicted based on drug qualities |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | DB01589 |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 4825 |
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KEGG Compound ID | C07336 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Quazepam |
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METLIN ID | Not Available |
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PubChem Compound | 4999 |
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PDB ID | Not Available |
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ChEBI ID | 774423 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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