potentiator and inhibitors of UCH-L1
| ALogP | 3.833 |
|---|---|
| Recuento HBD | 1 |
| Enlace rotable | 5 |
| Sonrisas canónicas | CCN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC(=O)NC4=NC=CC(=C4)C |
|---|---|
| IUPAC Name | 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-methylpyridin-2-yl)acetamide |
| InChIKey | HLTLVBIHCVKEDR-UHFFFAOYSA-N |
| INCHI | 1S/C19H18N6OS/c1-3-25-14-7-5-4-6-13(14)17-18(25)22-19(24-23-17)27-11-16(26)21-15-10-12(2)8-9-20-15/h4-10H,3,11H2,1-2H3,(H,20,21,26) |
| Isómeros SMILES | CCN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC(=O)NC4=NC=CC(=C4)C |
| PubChem CID | 3129875 |
| Peso molecular | 378.45 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Indoles and derivatives |
| Subclass | N-alkylindoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-alkylindoles |
| Alternative Parents | Indoles N-arylamides Methylpyridines Alkylarylthioethers Substituted pyrroles Imidolactams Benzenoids 1,2,4-triazines Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | N-alkylindole - Indole - Aryl thioether - N-arylamide - Methylpyridine - Alkylarylthioether - Pyridine - 1,2,4-triazine - Imidolactam - Benzenoid - Substituted pyrrole - Triazine - Pyrrole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Sulfenyl compound - Thioether - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position. |
| External Descriptors | Not available |
| DMSO (mM) Solubilidad máxima | 10 |
|---|---|
| Peso molecular | 378.500 g/mol |
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 378.126 Da |
| Monoisotopic Mass | 378.126 Da |
| Topological Polar Surface Area | 111.000 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 522.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
