Basic Information
| VGSC-DB ID | NA5744 | |
|---|---|---|
| PubChem CID | 155516393 | |
| IUPAC Name | (2R)-2-amino-2-[6-(1-methylcyclopropyl)-1H-benzimidazol-2-yl]ethanol | |
| Molecular Formula | C13H17N3O |
|
| Molecular Weight | 231.29g/mol | |
| IC50/EC50* (nM) | 593 | |
| Target | Nav1.8 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCNAA_HUMAN | |
| UniProt ID | Q9Y5Y9 | |
| SMILES | CC1(c2ccc3nc([C@@H](N)CO)[nH]c3c2)CC1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C13H17N3O/c1-13(4-5-13)8-2-3-10-11(6-8)16-12(15-10)9(14)7-17/h2-3,6,9,17H,4-5,7,14H2,1H3,(H,15,16)/t9-/m0/s1 | |
| InChI Key | LAPNNRNPQTVSNS-VIFPVBQESA-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 | 17 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| logP | 1.08 | Computed by ADMETlab2.0 |
| logS | -2.18 | Computed by ADMETlab2.0 |
| logD | 1.79 | Computed by ADMETlab2.0 |