| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:04:02 UTC |
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| Update Date | 2016-11-09 01:15:45 UTC |
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| Accession Number | CHEM018209 |
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| Identification |
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| Common Name | Xamoterol |
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| Class | Small Molecule |
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| Description | Xamoterol is a β1-adrenoceptor partial agonist that has shown to improve systolic and diastolic function in studies with heart failure patients. It modulates the sympathetic control of the heart but has no agonist action on β2-adrenoceptors. |
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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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| Carwin | MeSH | | Hemifumarate, xamoterol | MeSH | | Xamoterol | MeSH | | Xamoterol monohydrochloride | MeSH | | Xamoterol, (S)-isomer | MeSH | | Fumarate, xamoterol | MeSH | | Monohydrochloride, xamoterol | MeSH | | Xamoterol fumarate | MeSH | | Xamoterol hemifumarate | MeSH | | Xamoterol maleate (2:1) | MeSH | | Xamtol | MeSH | | Corwin | MeSH | | Monohydrobromide, xamoterol | MeSH | | Xamoterol monohydrobromide | MeSH | | N-(2-{[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino}ethyl)morpholine-4-carboximidate | Generator |
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| Chemical Formula | C16H25N3O5 |
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| Average Molecular Mass | 339.392 g/mol |
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| Monoisotopic Mass | 339.179 g/mol |
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| CAS Registry Number | 81801-12-9 |
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| IUPAC Name | N-(2-{[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino}ethyl)morpholine-4-carboximidic acid |
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| Traditional Name | corwin |
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| SMILES | OC(CNCCN=C(O)N1CCOCC1)COC1=CC=C(O)C=C1 |
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| InChI Identifier | InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22) |
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| InChI Key | DXPOSRCHIDYWHW-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as morpholine carboxylic acids and derivatives. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups (or derivative thereof). |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Oxazinanes |
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| Sub Class | Morpholines |
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| Direct Parent | Morpholine carboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - 4-alkoxyphenol
- Morpholine-4-carboxylic acid or derivatives
- Phenoxy compound
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- 1,2-aminoalcohol
- Carbonic acid derivative
- Urea
- Secondary alcohol
- Dialkyl ether
- Secondary aliphatic amine
- Ether
- Oxacycle
- Azacycle
- Secondary amine
- Organic oxide
- Organic oxygen compound
- Alcohol
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Amine
- Organopnictogen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic 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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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01p6-3958000000-3b2d3d8c5ec898d58686 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9821000000-d88e13dae074760294f8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052r-9200000000-9a2916385343d153167e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-052r-3925000000-50fd1137ee748e3b0d06 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1900000000-81d535efda811296059b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-4900000000-4d7c51eae70360848d07 | 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 | DB13781 |
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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 | Xamoterol |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | C11775 |
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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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