Basic Information
| VGSC-DB ID | NA1143 | |
|---|---|---|
| PubChem CID | 45487651 | |
| IUPAC Name | (1R,2R)-2-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]-N-(1-phenylcyclobutyl)cyclopentane-1-carboxamide | |
| Molecular Formula | C25H25ClN2O2 |
|
| Molecular Weight | 420.9g/mol | |
| IC50/EC50* (nM) | 180 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | O=C(NC1(c2ccccc2)CCC1)[C@@H]1CCC[C@H]1c1cc(-c2ccccc2Cl)on1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C25H25ClN2O2/c26-21-13-5-4-10-20(21)23-16-22(28-30-23)18-11-6-12-19(18)24(29)27-25(14-7-15-25)17-8-2-1-3-9-17/h1-5,8-10,13,16,18-19H,6-7,11-12,14-15H2,(H,27,29)/t18-,19-/m1/s1 | |
| InChI Key | PPVUIGUDYSYBBA-RTBURBONSA-N | |
| Article DOI | 10.1016/j.bmcl.2009.07.135 | |
| PMID | 19683443 | |
| 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 | 30 | Computed by RDKit |
|---|---|---|
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| logP | 6.19 | Computed by ADMETlab2.0 |
| logS | -6.76 | Computed by ADMETlab2.0 |
| logD | 4.87 | Computed by ADMETlab2.0 |