Basic Information
| VGSC-DB ID | NA0126 | |
|---|---|---|
| PubChem CID | 219078 | |
| IUPAC Name | (2R)-2-acetamido-N-benzyl-3-methoxypropanamide | |
| Molecular Formula | C13H18N2O3 |
|
| Molecular Weight | 250.29g/mol | |
| IC50/EC50* (nM) | 182 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1 | |
| InChI Key | VPPJLAIAVCUEMN-GFCCVEGCSA-N | |
| Article DOI | 10.1021/jm3011433 | |
| PMID | 23121096 | |
| Authors | Bagal, SK; Brown, AD; Cox, PJ; Omoto, K; Owen, RM; Pryde, DC; Sidders, B; Skerratt, SE; Stevens, EB; Storer, RI; Swain, NA | |
| Institution | Pfizer Inc | |
Calculated Properties
| Heavy Atom Count | 18 | Computed by RDKit |
|---|---|---|
| Ring Count | 1 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 0.25 | Computed by ADMETlab2.0 |
| logS | -1.07 | Computed by ADMETlab2.0 |
| logD | 0.83 | Computed by ADMETlab2.0 |