| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:51:50 UTC |
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| Update Date | 2016-11-09 01:16:08 UTC |
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| Accession Number | CHEM020165 |
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| Identification |
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| Common Name | MK-2206 |
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| Class | Small Molecule |
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| Description | An organic heterotricyclic compound that is triazolonaphthyridin-3(2H)-one substituted at positions 8 and 9 respectively by 4-(1-aminocyclobutyl)phenyl and phenyl groups. |
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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 | Not Available |
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| Chemical Formula | C25H21N5O |
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| Average Molecular Mass | 407.477 g/mol |
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| Monoisotopic Mass | 407.175 g/mol |
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| CAS Registry Number | 1032350-13-2 |
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| IUPAC Name | 8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f]1,6-naphthyridin-3-ol |
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| Traditional Name | 8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f]1,6-naphthyridin-3-ol |
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| SMILES | NC1(CCC1)C1=CC=C(C=C1)C1=NC2=C(C=C1C1=CC=CC=C1)C1=NN=C(O)N1C=C2 |
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| InChI Identifier | InChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31) |
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| InChI Key | ULDXWLCXEDXJGE-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyridines and derivatives |
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| Sub Class | Phenylpyridines |
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| Direct Parent | Phenylpyridines |
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| Alternative Parents | |
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| Substituents | - 3-phenylpyridine
- 2-phenylpyridine
- Pyridyltriazole
- Pyridyl-1,2,4-triazole
- Aryl 1,2,4-triazol-3-one
- Diazanaphthalene
- Naphthyridine
- Triazolopyridine
- Aralkylamine
- Pyridinone
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Azole
- 1,2,4-triazole
- Triazole
- Azacycle
- Amine
- Primary amine
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Primary aliphatic amine
- Organic oxygen compound
- Organic nitrogen 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 | splash10-0a4l-0007900000-8bb67d9abb19bf74015b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-1109400000-f7d86688bd916e23a67c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0035-6409000000-eae7d387d806b6e5f222 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1002900000-e97501ef5497ffe9c722 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4j-0009500000-a1ef031f38435c2c0b4f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-040s-4039000000-662ed3a7fa9e506df6e4 | 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 | MK-2206 |
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| Chemspider ID | Not Available |
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| ChEBI ID | 67271 |
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| PubChem Compound ID | 24964624 |
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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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