Basic Information
| VGSC-DB ID | NA0757 | |
|---|---|---|
| PubChem CID | 44402387 | |
| IUPAC Name | 4-[[2-(azocan-1-ylmethyl)-6-methoxyphenoxy]methyl]-2-phenyl-1,3-thiazole | |
| Molecular Formula | C25H30N2O2S |
|
| Molecular Weight | 422.6g/mol | |
| IC50/EC50* (nM) | 4000 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | COc1cccc(CN2CCCCCCC2)c1OCc1csc(-c2ccccc2)n1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C25H30N2O2S/c1-28-23-14-10-13-21(17-27-15-8-3-2-4-9-16-27)24(23)29-18-22-19-30-25(26-22)20-11-6-5-7-12-20/h5-7,10-14,19H,2-4,8-9,15-18H2,1H3 | |
| InChI Key | YPYZRWHMPFMODX-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 | 30 | 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 | 5.55 | Computed by ADMETlab2.0 |
| logS | -5.18 | Computed by ADMETlab2.0 |
| logD | 4.52 | Computed by ADMETlab2.0 |