Basic Information
| VGSC-DB ID | NA1133 | |
|---|---|---|
| PubChem CID | 45486800 | |
| IUPAC Name | (1R,2R)-2-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide | |
| Molecular Formula | C23H23F3N2O3 |
|
| Molecular Weight | 432.4g/mol | |
| IC50/EC50* (nM) | 780 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCC[C@H]1C1=NOC(c2ccccc2)C1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C23H23F3N2O3/c24-23(25,26)30-17-11-9-15(10-12-17)14-27-22(29)19-8-4-7-18(19)20-13-21(31-28-20)16-5-2-1-3-6-16/h1-3,5-6,9-12,18-19,21H,4,7-8,13-14H2,(H,27,29)/t18-,19-,21?/m1/s1 | |
| InChI Key | MYZOHOYTMJPNBY-AQFHOAJTSA-N | |
| Article DOI | 10.1016/j.bmcl.2009.07.125 | |
| PMID | 19674896 | |
| Authors | Shao, PP; Ye, F; Weber, AE; Li, X; Lyons, KA; Parsons, WH; Garcia, ML; Priest, BT; Smith, MM; Felix, JP; Williams, BS; Kaczorowski, GJ; McGowan, E; Abbadie, C; Martin, WJ; McMasters, DR; Gao, YD | |
| Institution | Merck Research Laboratories | |
Calculated Properties
| Heavy Atom Count | 31 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 5.85 | Computed by ADMETlab2.0 |
| logS | -6.93 | Computed by ADMETlab2.0 |
| logD | 4.56 | Computed by ADMETlab2.0 |