Basic Information
| VGSC-DB ID | NA0107 | |
|---|---|---|
| PubChem CID | 131682 | |
| IUPAC Name | (2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide | |
| Molecular Formula | C17H19FN2O2 |
|
| Molecular Weight | 302.34g/mol | |
| IC50/EC50* (nM) | 100000 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O | |
| Category | Small molecules | |
| InChI | InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 | |
| InChI Key | NEMGRZFTLSKBAP-LBPRGKRZSA-N | |
| Article DOI | 10.1021/jm100185c | |
| PMID | 20394379 | |
| Authors | Salome, C; Salome-Grosjean, E; Stables, JP; Kohn, H | |
| Institution | University of North Carolina | |
Calculated Properties
| Heavy Atom Count | 22 | Computed by RDKit |
|---|---|---|
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| logP | 1.89 | Computed by ADMETlab2.0 |
| logS | -2.03 | Computed by ADMETlab2.0 |
| logD | 2.4 | Computed by ADMETlab2.0 |