Basic Information
| NavDB ID | NA0768 | |
|---|---|---|
| PubChem CID | 44402597 | |
| ChEMBL ID | CHEMBL197304 | |
| IUPAC Name | 4-[[2-(azocan-1-ylmethyl)-6-methoxyphenoxy]methyl]-2-(4-chlorophenyl)-1,3-thiazole | |
| Molecular Formula | C25H29ClN2O2S |
|
| Molecular Weight | 457.0 | |
| IC50/EC50* (nM) | 3800 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | COc1cccc(CN2CCCCCCC2)c1OCc1csc(-c2ccc(Cl)cc2)n1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C25H29ClN2O2S/c1-29-23-9-7-8-20(16-28-14-5-3-2-4-6-15-28)24(23)30-17-22-18-31-25(27-22)19-10-12-21(26)13-11-19/h7-13,18H,2-6,14-17H2,1H3 | |
| InChI Key | UNPJHTCCHUDIIF-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2005.02.093 | |
| PMID | 15878274 | |
| Authors | Liang, J; Brochu, RM; Cohen, CJ; Dick, IE; Felix, JP; Fisher, MH; Garcia, ML; Kaczorowski, GJ; Lyons, KA; Meinke, PT; Priest, BT; Schmalhofer, WA; Smith, MM; Tarpley, JW; Williams, BS; Martin, WJ; Parsons, WH | |
| Institution | Merck Research Laboratories | |
Calculated Properties
| Heavy Atom Count | 31 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 0 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| logP | 6.06 | Computed by ADMETlab3.0 |
| logS | -5.38 | Computed by ADMETlab3.0 |
| logD | 4.48 | Computed by ADMETlab3.0 |
| pKa_acidic | 11.59 | Computed by ADMETlab3.0 |
| pKa_basic | 7.21 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 1.00 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 98.93 | Computed by ADMETlab3.0 |
| T1/2 | 0.28 | Computed by ADMETlab3.0 |