| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:38:09 UTC |
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| Update Date | 2016-11-09 01:14:23 UTC |
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| Accession Number | CHEM011400 |
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| Identification |
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| Common Name | Neoheptaneperoxoic acid, 1,1-dimethylethyl ester |
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| Class | Small Molecule |
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| Description | Tinoridine is under investigation in clinical trial NCT01224756 (Efficacy of Tinoridine in Treating Pain and Inflammation in Adults). |
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| Contaminant Sources | - HPV EPA Chemicals
- 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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| Tinoridin | MeSH | | Tinoridine hydrochloride | MeSH | | Tinoridine monohydrochloride | MeSH | | 2-Amino-6-benzyl-4,5,6,7-tetrahydrothieno(2,3-c)-pyridine-3-carboxylic acid ethyl ester | MeSH | | Nonflamin | MeSH | | Nonflamine | MeSH | | Tinoridine HCL | ChEMBL | | Ethyl 2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid | Generator | | Tinoridine | MeSH |
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| Chemical Formula | C17H20N2O2S |
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| Average Molecular Mass | 316.420 g/mol |
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| Monoisotopic Mass | 316.125 g/mol |
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| CAS Registry Number | 26748-38-9 |
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| IUPAC Name | ethyl 2-amino-6-benzyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate |
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| Traditional Name | tinoridine |
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| SMILES | CCOC(=O)C1=C(N)SC2=C1CCN(CC1=CC=CC=C1)C2 |
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| InChI Identifier | InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3 |
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| InChI Key | PFENFDGYVLAFBR-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Thienopyridines |
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| Sub Class | Not Available |
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| Direct Parent | Thienopyridines |
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| Alternative Parents | |
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| Substituents | - Thienopyridine
- 3,4,5-trisubstituted-2-aminothiophene
- Benzylamine
- Phenylmethylamine
- Thiophene carboxylic acid or derivatives
- Aralkylamine
- Monocyclic benzene moiety
- 2-aminothiophene
- Benzenoid
- Heteroaromatic compound
- Thiophene
- Vinylogous amide
- Carboxylic acid ester
- Amino acid or derivatives
- Tertiary amine
- Tertiary aliphatic amine
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Azacycle
- Hydrocarbon derivative
- Primary amine
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Amine
- Organic nitrogen 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 | splash10-014l-4149000000-a82f08e0af854e8dee48 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0007-5900000000-774d93fb754332e69cb7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9200000000-2d2bd4d76dcc0e83767e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-1879000000-296e4ca554dff3744c68 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kf-1291000000-fce7825532e2ee73b3c0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fbd-3910000000-825bb43361318ac5c3a1 | 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 | DB13001 |
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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 | 5480 |
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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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