Basic Information
| NavDB ID | NA6158 | |
|---|---|---|
| PubChem CID | 164616011 | |
| ChEMBL ID | CHEMBL4859414 | |
| IUPAC Name | 2,5-difluoro-N-(6-fluoropyridin-2-yl)-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzenesulfonamide | |
| Molecular Formula | C24H21F6N3O3S |
|
| Molecular Weight | 545.505 | |
| IC50/EC50* (nM) | 700 | |
| Target | Nav1.5 | |
| Binding Site | VSDIV | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | O=S(=O)(Nc1cccc(F)n1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccccc2)cc1F | |
| Category | Small molecules | |
| InChI | InChI=1S/C24H21F6N3O3S/c25-17-12-21(37(34,35)32-23-8-4-7-22(27)31-23)18(26)11-20(17)36-19-9-10-33(14-24(28,29)30)13-16(19)15-5-2-1-3-6-15/h1-8,11-12,16,19H,9-10,13-14H2,(H,31,32)/t16-,19+/m1/s1 | |
| InChI Key | WSTNZILNGXCYBM-APWZRJJASA-N | |
| Article DOI | 10.1016/j.bmcl.2021.128133 | |
| PMID | 34044121 | |
| Authors | Sun, S; Jia, Q; Zenova, AY; Lin, S; Hussainkhel, A; Mezeyova, J; Chang, E; Goodchild, SJ; Xie, Z; Lindgren, A; de Boer, G; Kwan, R; Khakh, K; Sojo, L; Bichler, P; Johnson, JP; Empfield, JR; Cohen, CJ; Dehnhardt, CM; Dean, R | |
| Institution | Xenon Pharmaceuticals Inc | |
Calculated Properties
| Heavy Atom Count | 37 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| logP | 3.88 | Computed by ADMETlab3.0 |
| logS | -4.66 | Computed by ADMETlab3.0 |
| logD | 3.64 | Computed by ADMETlab3.0 |
| pKa_acidic | 7.94 | Computed by ADMETlab3.0 |
| pKa_basic | 4.27 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.97 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 98.48 | Computed by ADMETlab3.0 |
| T1/2 | 0.90 | Computed by ADMETlab3.0 |