| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:27:33 UTC |
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| Update Date | 2016-11-09 01:16:03 UTC |
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| Accession Number | CHEM019756 |
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| Identification |
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| Common Name | Fabesetron hydrochloride |
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| Class | Small Molecule |
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| Description | Not Available |
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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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| FK 1052 | KEGG | | FK 1052, (+)-Isomer | MeSH | | FK 1052, Hydrochloride | MeSH | | 8,9-dihydro-10-dihydro-10-Methyl-7-((5-methyl-4-imidazolyl)methyl)pyrido-(1-2a)-indol-6(7H)-one | MeSH | | FK 1052, Hydrochloride, (+)-isomer | MeSH | | FK 1052, (-)-Isomer | MeSH |
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| Chemical Formula | C18H20ClN3O |
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| Average Molecular Mass | 329.830 g/mol |
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| Monoisotopic Mass | 329.129 g/mol |
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| CAS Registry Number | 129299-90-7 |
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| IUPAC Name | (7R)-10-methyl-7-[(4-methyl-1H-imidazol-5-yl)methyl]-6H,7H,8H,9H-pyrido[1,2-a]indol-6-one hydrochloride |
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| Traditional Name | (7R)-10-methyl-7-[(5-methyl-3H-imidazol-4-yl)methyl]-7H,8H,9H-pyrido[1,2-a]indol-6-one hydrochloride |
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| SMILES | Cl.[H][C@]1(CC2=C(C)N=CN2)CCC2=C(C)C3=CC=CC=C3N2C1=O |
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| InChI Identifier | InChI=1S/C18H19N3O.ClH/c1-11-14-5-3-4-6-17(14)21-16(11)8-7-13(18(21)22)9-15-12(2)19-10-20-15;/h3-6,10,13H,7-9H2,1-2H3,(H,19,20);1H/t13-;/m1./s1 |
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| InChI Key | POKFYJWUPWZYQV-BTQNPOSSSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 3-methylindoles. These are aromatic heterocyclic compounds that contain an indole moiety substituted at the 3-position with a methyl group. |
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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 | Indoles |
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| Direct Parent | 3-methylindoles |
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| Alternative Parents | |
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| Substituents | - 3-methylindole
- Substituted pyrrole
- Benzenoid
- Azole
- Imidazole
- Pyrrole
- Heteroaromatic compound
- Lactam
- Azacycle
- Organic nitrogen compound
- Hydrochloride
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen 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 | splash10-001i-0009000000-e01fec5760df57a86a75 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0009000000-e01fec5760df57a86a75 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-0009000000-e01fec5760df57a86a75 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-2c07a0213cf1d9344e30 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0009000000-2c07a0213cf1d9344e30 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0009000000-2c07a0213cf1d9344e30 | 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 | 180494 |
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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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