Basic Information
| NavDB ID | NA5743 | |
|---|---|---|
| PubChem CID | 155515503 | |
| ChEMBL ID | CHEMBL4442118 | |
| IUPAC Name | (2R)-2-amino-2-(7-tert-butylquinoxalin-2-yl)ethanol | |
| Molecular Formula | C14H19N3O |
|
| Molecular Weight | 245.32 | |
| IC50/EC50* (nM) | >1000 | |
| Target | Nav1.8 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCNAA_HUMAN | |
| UniProt ID | Q9Y5Y9 | |
| SMILES | CC(C)(C)c1ccc2ncc([C@@H](N)CO)nc2c1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C14H19N3O/c1-14(2,3)9-4-5-11-12(6-9)17-13(7-16-11)10(15)8-18/h4-7,10,18H,8,15H2,1-3H3/t10-/m0/s1 | |
| InChI Key | HHROFROLSNSXDJ-JTQLQIEISA-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 | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| logP | 2.21 | Computed by ADMETlab3.0 |
| logS | -2.76 | Computed by ADMETlab3.0 |
| logD | 1.90 | Computed by ADMETlab3.0 |
| pKa_acidic | 11.21 | Computed by ADMETlab3.0 |
| pKa_basic | 7.25 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.00 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 81.86 | Computed by ADMETlab3.0 |
| T1/2 | 0.96 | Computed by ADMETlab3.0 |