Basic Information
| VGSC-DB ID | NA0323 | |
|---|---|---|
| PubChem CID | 11166272 | |
| IUPAC Name | [2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone | |
| Molecular Formula | C22H21ClN2O3S |
|
| Molecular Weight | 428.9g/mol | |
| IC50/EC50* (nM) | 1300 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | COc1cccc(C(=O)N2CCCC2)c1OCc1csc(-c2ccc(Cl)cc2)n1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C22H21ClN2O3S/c1-27-19-6-4-5-18(22(26)25-11-2-3-12-25)20(19)28-13-17-14-29-21(24-17)15-7-9-16(23)10-8-15/h4-10,14H,2-3,11-13H2,1H3 | |
| InChI Key | HYAZLEWRQQTIKR-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 | 29 | 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 | 6 | Computed by RDKit |
| logP | 4.4 | Computed by ADMETlab2.0 |
| logS | -5.78 | Computed by ADMETlab2.0 |
| logD | 3.89 | Computed by ADMETlab2.0 |