| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 04:40:57 UTC |
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| Update Date | 2016-11-09 01:15:40 UTC |
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| Accession Number | CHEM017832 |
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| Identification |
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| Common Name | AMI-193 |
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| Class | Small Molecule |
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| Description | An azaspiro compound that consists of 1,3,8-triazaspirodecan-4-one having a phenyl group attached to N-1 and a 3-(4-fluorophenoxy)propyl attached to N-8. Selective 5-HT antagonist, which binds to 5-HT2 sites as potently as spiperone but has lower affinity for 5-HT2C receptors. Also a high affinity D2 receptor antagonist (Ki = 3 nM). Lacks the disruptive effect of spiperone on animal behaviour. |
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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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| AMI-193 | ChEBI | | Espiramida | ChEBI | | Spiramidum | ChEBI | | Spiramide hydrochloride | MeSH | | Spiramide monohydrochloride | MeSH | | 8-(3-(4-Fluorophenoxy) propyl)-1-phenyl-1,3,8-triazaspiro(4, 5)decan-4-one | MeSH |
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| Chemical Formula | C22H26FN3O2 |
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| Average Molecular Mass | 383.467 g/mol |
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| Monoisotopic Mass | 383.201 g/mol |
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| CAS Registry Number | 510-74-7 |
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| IUPAC Name | 8-[3-(4-fluorophenoxy)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-en-4-ol |
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| Traditional Name | 8-[3-(4-fluorophenoxy)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-en-4-ol |
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| SMILES | OC1=NCN(C2=CC=CC=C2)C11CCN(CCCOC2=CC=C(F)C=C2)CC1 |
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| InChI Identifier | InChI=1S/C22H26FN3O2/c23-18-7-9-20(10-8-18)28-16-4-13-25-14-11-22(12-15-25)21(27)24-17-26(22)19-5-2-1-3-6-19/h1-3,5-10H,4,11-17H2,(H,24,27) |
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| InChI Key | FJUKDAZEABGEIH-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Azaspirodecane derivatives |
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| Sub Class | Not Available |
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| Direct Parent | Azaspirodecane derivatives |
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| Alternative Parents | |
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| Substituents | - Azaspirodecane
- Phenoxy compound
- Aniline or substituted anilines
- Dialkylarylamine
- Phenol ether
- Alkyl aryl ether
- Fluorobenzene
- Halobenzene
- Aryl fluoride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Piperidine
- Cyclic carboximidic acid
- 3-imidazoline
- Tertiary aliphatic amine
- Tertiary amine
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Ether
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- 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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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0129000000-7785d7f6c7c715fcf4e0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f6x-1594000000-fa8dd9040f7d435a8ec7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0j4l-6940000000-1bb73a10a7e899831207 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0309000000-e6428fe7a5066906e8f8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03e9-0924000000-c30dbbe028528e3c34e3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-2900000000-e639f90b1bcd28122952 | 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 | Spiramide |
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| Chemspider ID | Not Available |
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| ChEBI ID | 64207 |
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| PubChem Compound ID | 68186 |
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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 | |
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