Basic Information
| NavDB ID | NA5922 | |
|---|---|---|
| PubChem CID | 3676 | |
| ChEMBL ID | CHEMBL79 | |
| IUPAC Name | 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide | |
| Molecular Formula | C14H22N2O |
|
| Molecular Weight | 234.34 | |
| IC50/EC50* (nM) | 356000 | |
| Target | Nav1.9 | |
| Binding Site | 8 | |
| Organism | Human | |
| UniProt Name | SCNBA_HUMAN | |
| UniProt ID | Q9UI33 | |
| 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 | 10.1371/journal.pone.0161450 | |
| PMID | 27556810 | |
| Authors | Lin Z, Santos S, Padilla K, Printzenhoff D, Castle NA | |
| Institution | Pfizer Inc. | |
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 | 2.45 | Computed by ADMETlab3.0 |
| logS | -1.98 | Computed by ADMETlab3.0 |
| logD | 2.45 | Computed by ADMETlab3.0 |
| pKa_acidic | 9.70 | Computed by ADMETlab3.0 |
| pKa_basic | 7.60 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.14 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 75.11 | Computed by ADMETlab3.0 |
| T1/2 | 1.67 | Computed by ADMETlab3.0 |