Basic Information
| VGSC-DB ID | NA5864 | |
|---|---|---|
| PubChem CID | 155553341 | |
| IUPAC Name | (2R)-2-amino-2-(6-tert-butyl-1H-benzimidazol-2-yl)propan-1-ol | |
| Molecular Formula | C14H21N3O |
|
| Molecular Weight | 247.34g/mol | |
| IC50/EC50* (nM) | 65 | |
| Target | Nav1.8 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCNAA_HUMAN | |
| UniProt ID | Q9Y5Y9 | |
| SMILES | CC(C)(C)c1ccc2nc([C@@](C)(N)CO)[nH]c2c1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C14H21N3O/c1-13(2,3)9-5-6-10-11(7-9)17-12(16-10)14(4,15)8-18/h5-7,18H,8,15H2,1-4H3,(H,16,17)/t14-/m0/s1 | |
| InChI Key | YWRJRDVPJPUXJJ-AWEZNQCLSA-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 | 18 | Computed by RDKit |
|---|---|---|
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| logP | 2.26 | Computed by ADMETlab2.0 |
| logS | -2.33 | Computed by ADMETlab2.0 |
| logD | 2.19 | Computed by ADMETlab2.0 |