Basic Information
| VGSC-DB ID | NA5920 | |
|---|---|---|
| PubChem CID | 2474 | |
| IUPAC Name | 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide | |
| Molecular Formula | C18H28N2O |
|
| Molecular Weight | 288.4g/mol | |
| IC50/EC50* (nM) | 186000 | |
| Target | Nav1.9 | |
| Binding Site | 8 | |
| Organism | Human | |
| UniProt Name | SCNBA_HUMAN | |
| UniProt ID | Q9UI33 | |
| SMILES | CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C | |
| Category | Small molecules | |
| InChI | InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21) | |
| InChI Key | LEBVLXFERQHONN-UHFFFAOYSA-N | |
| Article DOI | 10.1371/journal.pone.0161450 | |
| PMID | 27556810 | |
| Authors | Lin Z, Santos S, Padilla K, Printzenhoff D, Castle NA | |
| Institution | Pfizer Inc. | |
Calculated Properties
| Heavy Atom Count | 21 | Computed by RDKit |
|---|---|---|
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 2 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| logP | 3.45 | Computed by ADMETlab2.0 |
| logS | -2.09 | Computed by ADMETlab2.0 |
| logD | 3.82 | Computed by ADMETlab2.0 |