Basic Information
| VGSC-DB ID | NA5898 | |
|---|---|---|
| PubChem CID | 155566454 | |
| IUPAC Name | (1R,2R)-2-methoxy-1-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]propan-1-amine | |
| Molecular Formula | C12H14F3N3O2 |
|
| Molecular Weight | 289.25g/mol | |
| IC50/EC50* (nM) | 2567 | |
| Target | Nav1.8 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCNAA_HUMAN | |
| UniProt ID | Q9Y5Y9 | |
| SMILES | CO[C@H](C)[C@H](N)c1nc2ccc(OC(F)(F)F)cc2[nH]1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C12H14F3N3O2/c1-6(19-2)10(16)11-17-8-4-3-7(5-9(8)18-11)20-12(13,14)15/h3-6,10H,16H2,1-2H3,(H,17,18)/t6-,10+/m1/s1 | |
| InChI Key | PLOJXKATHCNPCD-LDWIPMOCSA-N | |
| Article DOI | 10.1016/j.bmc.2018.12.002 | |
| PMID | 30538065 | |
| Authors | Brown, AD; Bagal, SK; Blackwell, P; Blakemore, DC; Brown, B; Bungay, PJ; Corless, M; Crawforth, J; Fengas, D; Fenwick, DR; Gray, V; Kemp, M; Klute, W; Malet Sanz, L; Miller, D; Murata, Y; Payne, CE; Skerratt, S; Stevens, EB; Warmus, JS | |
| Institution | Pfizer Inc. | |
Calculated Properties
| Heavy Atom Count | 20 | Computed by RDKit |
|---|---|---|
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| logP | 1.84 | Computed by ADMETlab2.0 |
| logS | -4.41 | Computed by ADMETlab2.0 |
| logD | 3.27 | Computed by ADMETlab2.0 |