| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 04:43:13 UTC |
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| Update Date | 2016-11-09 01:15:41 UTC |
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| Accession Number | CHEM017892 |
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| Identification |
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| Common Name | Alosetron hydrochloride |
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| Class | Small Molecule |
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| Description | The hydrochloride salt of alosetron. |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 2,3,4,5-Tetrahydro-5-methyl-2-((5-methylimidazol-4-yl)methyl)-1H-pyrido(4,3-b)indol-1-one monohydrochloride | ChEBI | | Alosetron | ChEBI | | Alosetron HCL | ChEBI | | Lotrpnex | Kegg | | GlaxoSmithKline brand OF alosetron hydrochloride | MeSH | | Alosetron monohydrochloride | MeSH | | Lotronex | MeSH |
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| Chemical Formula | C17H19ClN4O |
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| Average Molecular Mass | 330.812 g/mol |
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| Monoisotopic Mass | 330.125 g/mol |
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| CAS Registry Number | 122852-69-1 |
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| IUPAC Name | 5-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-1-one hydrochloride |
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| Traditional Name | alosetron (product) hydrochloride |
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| SMILES | Cl.CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)N=CN1)CC2 |
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| InChI Identifier | InChI=1S/C17H18N4O.ClH/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2;/h3-6,10H,7-9H2,1-2H3,(H,18,19);1H |
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| InChI Key | FNYQZOVOVDSGJH-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Indoles and derivatives |
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| Sub Class | N-alkylindoles |
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| Direct Parent | N-alkylindoles |
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| Alternative Parents | |
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| Substituents | - N-alkylindole
- Indole
- N-methylpyrrole
- Substituted pyrrole
- Benzenoid
- Azole
- Imidazole
- Pyrrole
- Heteroaromatic compound
- Tertiary carboxylic acid amide
- Vinylogous amide
- Carboxamide group
- Lactam
- Carboxylic acid derivative
- Azacycle
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Hydrochloride
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-0zfr-3930000000-63d7a5d57ba798e687c5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0009000000-9f5ac21a5aaee62432bf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0009000000-9f5ac21a5aaee62432bf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-0009000000-9f5ac21a5aaee62432bf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-052c240c7a8ac5f5f755 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0009000000-052c240c7a8ac5f5f755 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0009000000-052c240c7a8ac5f5f755 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | DBSALT000247 |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Alosetron |
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| Chemspider ID | Not Available |
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| ChEBI ID | 53783 |
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| PubChem Compound ID | 60758 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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