Basic Information
| NavDB ID | NA1369 | |
|---|---|---|
| PubChem CID | 52944476 | |
| ChEMBL ID | CHEMBL1271105 | |
| IUPAC Name | N-(3,5-dimethylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxamide | |
| Molecular Formula | C18H14F3N3O2S |
|
| Molecular Weight | 393.4 | |
| IC50/EC50* (nM) | 8 | |
| Target | Nav1.8 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCNAA_HUMAN | |
| UniProt ID | Q9Y5Y9 | |
| SMILES | Cc1cc(C)cc(NC(=O)c2nsc(-c3ccc(OC(F)(F)F)cc3)n2)c1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C18H14F3N3O2S/c1-10-7-11(2)9-13(8-10)22-16(25)15-23-17(27-24-15)12-3-5-14(6-4-12)26-18(19,20)21/h3-9H,1-2H3,(H,22,25) | |
| InChI Key | VSNJWSYUSIWFGS-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2010.08.121 | |
| PMID | 20855211 | |
| Authors | Kort, ME; Atkinson, RN; Thomas, JB; Drizin, I; Johnson, MS; Secrest, MA; Gregg, RJ; Scanio, MJ; Shi, L; Hakeem, AH; Matulenko, MA; Chapman, ML; Krambis, MJ; Liu, D; Shieh, CC; Zhang, X; Simler, G; Mikusa, JP; Zhong, C; Joshi, S; Honore, P; Roeloffs, R; Werness, S; Antonio, B; Marsh, KC; Faltynek, CR; Krafte, DS; Jarvis, MF; Marron, BE | |
| Institution | Abbott Laboratories | |
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 | 1 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| logP | 4.89 | Computed by ADMETlab3.0 |
| logS | -6.09 | Computed by ADMETlab3.0 |
| logD | 4.16 | Computed by ADMETlab3.0 |
| pKa_acidic | 8.97 | Computed by ADMETlab3.0 |
| pKa_basic | 2.35 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.13 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 99.41 | Computed by ADMETlab3.0 |
| T1/2 | 0.71 | Computed by ADMETlab3.0 |