| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:52:57 UTC |
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| Update Date | 2016-11-09 01:15:56 UTC |
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| Accession Number | CHEM019173 |
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| Identification |
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| Common Name | Ramatroban |
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| Class | Small Molecule |
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| Description | Ramatroban has been used in trials studying the treatment of Asthma. |
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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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| Baynas | Kegg | | BAY u-3405 | MeSH | | 3-(4-Fluorophenylsulfonamido)-1,2,3,4-tetrahydro-9-carbazole propanoic acid | MeSH | | BAY u 3406 | MeSH | | BAY u3405 | MeSH | | BAY u 3405 | MeSH | | 3-[(3R)-3-(4-Fluorobenzenesulfonamido)-2,3,4,9-tetrahydro-1H-carbazol-9-yl]propanoate | Generator | | 3-[(3R)-3-(4-Fluorobenzenesulphonamido)-2,3,4,9-tetrahydro-1H-carbazol-9-yl]propanoate | Generator | | 3-[(3R)-3-(4-Fluorobenzenesulphonamido)-2,3,4,9-tetrahydro-1H-carbazol-9-yl]propanoic acid | Generator |
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| Chemical Formula | C21H21FN2O4S |
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| Average Molecular Mass | 416.470 g/mol |
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| Monoisotopic Mass | 416.121 g/mol |
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| CAS Registry Number | 116649-85-5 |
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| IUPAC Name | 3-[(3R)-3-(4-fluorobenzenesulfonamido)-2,3,4,9-tetrahydro-1H-carbazol-9-yl]propanoic acid |
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| Traditional Name | ramatroban |
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| SMILES | [H][C@]1(CCC2=C(C1)C1=CC=CC=C1N2CCC(O)=O)NS(=O)(=O)C1=CC=C(F)C=C1 |
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| InChI Identifier | InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1 |
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| InChI Key | LDXDSHIEDAPSSA-OAHLLOKOSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. |
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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 | Carbazoles |
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| Direct Parent | Carbazoles |
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| Alternative Parents | |
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| Substituents | - Carbazole
- Benzenesulfonamide
- N-alkylindole
- 3-alkylindole
- Benzenesulfonyl group
- Indole
- Fluorobenzene
- Halobenzene
- Aryl fluoride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Substituted pyrrole
- Organosulfonic acid amide
- Heteroaromatic compound
- Aminosulfonyl compound
- Pyrrole
- Sulfonyl
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Monocarboxylic acid or derivatives
- Azacycle
- Carboxylic acid
- Carboxylic acid derivative
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Organic nitrogen compound
- Carbonyl group
- Organooxygen compound
- Organosulfur compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- 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 | splash10-014m-1069700000-9642c4b046671e74923d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dl-2391000000-4edee49e04a965356968 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9410000000-5e1428d03a728d217dcf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0102900000-c5827db6738ae1e4e8a3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0aor-1907400000-19cbdcaf79534fc183f4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-4910000000-142c1f9099a9406005dd | 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 | DB13036 |
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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 | Ramatroban |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 123879 |
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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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