Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 05:25:32 UTC |
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Update Date | 2016-11-09 01:15:51 UTC |
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Accession Number | CHEM018659 |
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Identification |
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Common Name | Gemifloxacin mesylate |
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Class | Small Molecule |
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Description | The mesylate salt of gemifloxacin. |
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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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Factive | Kegg | Gemifloxacin mesylic acid | Generator | 7-[(4Z)-3-(Aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate;methanesulfonate | Generator | 7-[(4Z)-3-(Aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate;methanesulphonate | Generator | 7-[(4Z)-3-(Aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulphonic acid | Generator | Gemifloxacin | MeSH | Gemifloxacin mesylate | MeSH | 7-(3-Aminomethyl-4-methoxyimino-pyrrolidine-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-(1,8)-naphthyridine-3-carboxylic acid | MeSH |
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Chemical Formula | C19H24FN5O7S |
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Average Molecular Mass | 485.490 g/mol |
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Monoisotopic Mass | 485.138 g/mol |
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CAS Registry Number | 204519-65-3 |
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IUPAC Name | 7-[(4Z)-3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid; methanesulfonic acid |
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Traditional Name | gemifloxacin; methanesulfonic acid |
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SMILES | CS(O)(=O)=O.CO\N=C1/CN(CC1CN)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=N1)C(O)=O |
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InChI Identifier | InChI=1S/C18H20FN5O4.CH4O3S/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17;1-5(2,3)4/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27);1H3,(H,2,3,4)/b22-14+; |
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InChI Key | JIYMVSQRGZEYAX-CWUUNJJBSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. Naphthyridine carboxylic acids and derivatives are compounds containing a naphthyridine moiety, where one of the ring atoms bears a carboxylic acid group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazanaphthalenes |
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Sub Class | Naphthyridines |
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Direct Parent | Naphthyridine carboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Naphthyridine carboxylic acid
- Fluoroquinolone
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Dialkylarylamine
- Aminopyridine
- Imidolactam
- Pyridine
- Aryl fluoride
- Aryl halide
- Heteroaromatic compound
- Vinylogous amide
- Pyrrolidine
- Amino acid
- Amino acid or derivatives
- Oxime ether
- Azacycle
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organohalogen compound
- Organic oxygen compound
- Primary aliphatic amine
- Organic nitrogen compound
- Amine
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxide
- Organofluoride
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Aromatic heteropolycyclic compound
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Molecular Framework | Not Available |
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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 | splash10-000i-0000900000-1822e02a85f8d28458d8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000900000-1822e02a85f8d28458d8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0000900000-1822e02a85f8d28458d8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0000900000-8e8b49ea67b92d5449eb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0000900000-8e8b49ea67b92d5449eb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0000900000-8e8b49ea67b92d5449eb | 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 | Gemifloxacin |
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Chemspider ID | Not Available |
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ChEBI ID | 53749 |
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PubChem Compound ID | 9588170 |
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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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