Basic Information
| NavDB ID | NA1697 | |
|---|---|---|
| PubChem CID | 57405732 | |
| ChEMBL ID | CHEMBL2152691 | |
| IUPAC Name | N-[6-[4-(4-fluorophenoxy)phenyl]pyridin-2-yl]-2,3-dihydroxypropanamide | |
| Molecular Formula | C20H17FN2O4 |
|
| Molecular Weight | 368.4 | |
| IC50/EC50* (nM) | 74 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | O=C(Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(O)CO | |
| Category | Small molecules | |
| InChI | InChI=1S/C20H17FN2O4/c21-14-6-10-16(11-7-14)27-15-8-4-13(5-9-15)17-2-1-3-19(22-17)23-20(26)18(25)12-24/h1-11,18,24-25H,12H2,(H,22,23,26) | |
| InChI Key | OATWERQKYPGQRR-UHFFFAOYSA-N | |
| Article DOI | 10.1021/ml300194f | |
| PMID | 24900533 | |
| Authors | Blass, B | |
| Institution | TBA | |
Calculated Properties
| Heavy Atom Count | 27 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 3.07 | Computed by ADMETlab3.0 |
| logS | -4.30 | Computed by ADMETlab3.0 |
| logD | 2.96 | Computed by ADMETlab3.0 |
| pKa_acidic | 7.47 | Computed by ADMETlab3.0 |
| pKa_basic | 6.27 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.91 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 97.37 | Computed by ADMETlab3.0 |
| T1/2 | 1.20 | Computed by ADMETlab3.0 |