Basic Information
| VGSC-DB ID | NA0023 | |
|---|---|---|
| PubChem CID | 3676 | |
| IUPAC Name | 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide | |
| Molecular Formula | C14H22N2O |
|
| Molecular Weight | 234.34g/mol | |
| IC50/EC50* (nM) | 29000 | |
| Target | Nav1.7 | |
| Binding Site | 8 | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | CCN(CC)CC(=O)Nc1c(C)cccc1C | |
| Category | Small molecules | |
| InChI | InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) | |
| InChI Key | NNJVILVZKWQKPM-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.ejmech.2013.12.034 | |
| PMID | 24440379 | |
| Authors | Zidar, N; Jakopin, Ž; Madge, DJ; Chan, F; Tytgat, J; Peigneur, S; Dolenc, MS;Tomašić, T; Ilaš, J; Mašič, LP; Kikelj, D | |
| Institution | University of Ljubljana | |
Calculated Properties
| Heavy Atom Count | 17 | Computed by RDKit |
|---|---|---|
| Ring Count | 1 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 2 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| logP | 2.1 | Computed by ADMETlab2.0 |
| logS | -1.32 | Computed by ADMETlab2.0 |
| logD | 2.12 | Computed by ADMETlab2.0 |