| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:41:03 UTC |
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| Update Date | 2016-11-09 01:16:06 UTC |
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| Accession Number | CHEM019996 |
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| Identification |
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| Common Name | Zanapezil fumerate |
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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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| Zanapezil fumaric acid | Generator | | TAK-147 | MeSH | | TAK 147 | MeSH | | 3-(1-(Phenylmethyl)-4-piperidinyl)-1-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)-1-propanone fumarate | MeSH | | (2E)-But-2-enedioate | | | 3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)propan-1-one | |
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| Chemical Formula | C29H36N2O5 |
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| Average Molecular Mass | 492.616 g/mol |
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| Monoisotopic Mass | 492.262 g/mol |
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| CAS Registry Number | 263248-42-6 |
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| IUPAC Name | (2E)-but-2-enedioic acid; 3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)propan-1-one |
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| Traditional Name | fumaric acid; zanapezil |
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| SMILES | [H]\C(=C(\[H])C(O)=O)C(O)=O.O=C(CCC1CCN(CC2=CC=CC=C2)CC1)C1=CC2=C(CCCCN2)C=C1 |
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| InChI Identifier | InChI=1S/C25H32N2O.C4H4O4/c28-25(23-11-10-22-8-4-5-15-26-24(22)18-23)12-9-20-13-16-27(17-14-20)19-21-6-2-1-3-7-21;5-3(6)1-2-4(7)8/h1-3,6-7,10-11,18,20,26H,4-5,8-9,12-17,19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
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| InChI Key | CWEHWZPCDBRUNO-WLHGVMLRSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Piperidines |
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| Sub Class | Benzylpiperidines |
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| Direct Parent | N-benzylpiperidines |
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| Alternative Parents | |
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| Substituents | - N-benzylpiperidine
- Benzazepine
- Butyrophenone
- Benzylamine
- Phenylmethylamine
- Aryl ketone
- Aryl alkyl ketone
- Azepine
- Secondary aliphatic/aromatic amine
- Aralkylamine
- Benzenoid
- Unsaturated fatty acid
- Fatty acid
- Fatty acyl
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Tertiary aliphatic amine
- Tertiary amine
- Ketone
- Azacycle
- Secondary amine
- Carboxylic acid derivative
- Carboxylic acid
- Amine
- Organic oxide
- Organonitrogen compound
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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| Molecular Framework | Not Available |
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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 | splash10-0006-0000900000-2b5bee717e92ba5ff127 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0000900000-2b5bee717e92ba5ff127 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-0000900000-2b5bee717e92ba5ff127 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000900000-75b6d585a7a8b71158c9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0000900000-75b6d585a7a8b71158c9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-0000900000-75b6d585a7a8b71158c9 | 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 | 5282215 |
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| Kegg Compound ID | C13424 |
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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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