| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:18:22 UTC |
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| Update Date | 2016-11-09 01:15:49 UTC |
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| Accession Number | CHEM018518 |
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| Identification |
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| Common Name | Zatebradine hydrochloride |
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| Class | Small Molecule |
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| Description | |
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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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| 1,3,4,5-Tetrahydro-7,8-dimethoxy-3-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylimino)propyl)-2H-3-benzazepin-2-one hydrochloride | MeSH | | UL-FS 49 | MeSH | | UL-FS-49 | MeSH | | Zatebradine | MeSH | | Zatebradine hydrochloride | MeSH |
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| Chemical Formula | C26H37ClN2O5 |
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| Average Molecular Mass | 493.040 g/mol |
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| Monoisotopic Mass | 492.239 g/mol |
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| CAS Registry Number | 91940-87-3 |
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| IUPAC Name | 3-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}propyl)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one hydrochloride |
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| Traditional Name | 3-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}propyl)-7,8-dimethoxy-4,5-dihydro-1H-3-benzazepin-2-one hydrochloride |
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| SMILES | Cl.COC1=C(OC)C=C(CCN(C)CCCN2CCC3=CC(OC)=C(OC)C=C3CC2=O)C=C1 |
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| InChI Identifier | InChI=1S/C26H36N2O5.ClH/c1-27(13-9-19-7-8-22(30-2)23(15-19)31-3)11-6-12-28-14-10-20-16-24(32-4)25(33-5)17-21(20)18-26(28)29;/h7-8,15-17H,6,9-14,18H2,1-5H3;1H |
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| InChI Key | ZRNKXJHEQKMWCH-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzazepines |
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| Sub Class | Not Available |
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| Direct Parent | Benzazepines |
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| Alternative Parents | |
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| Substituents | - Benzazepine
- Dimethoxybenzene
- O-dimethoxybenzene
- Phenethylamine
- Anisole
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Azepine
- Aralkylamine
- Monocyclic benzene moiety
- Benzenoid
- Tertiary carboxylic acid amide
- Carboxamide group
- Lactam
- Amino acid or derivatives
- Tertiary amine
- Tertiary aliphatic amine
- Ether
- Carboxylic acid derivative
- Azacycle
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Hydrochloride
- Organic nitrogen compound
- Organic oxygen compound
- Organooxygen compound
- Amine
- Organopnictogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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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 | splash10-0006-0000900000-84ff37120f129e813066 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0000900000-84ff37120f129e813066 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-0000900000-84ff37120f129e813066 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000900000-7cd9ee1ad95995b8415f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0000900000-7cd9ee1ad95995b8415f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-0000900000-7cd9ee1ad95995b8415f | 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 | Not Available |
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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 | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 3045335 |
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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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