Basic Information
| VGSC-DB ID | NA0015 | |
|---|---|---|
| PubChem CID | 2554 | |
| IUPAC Name | benzo[b][1]benzazepine-11-carboxamide | |
| Molecular Formula | C15H12N2O |
|
| Molecular Weight | 236.27g/mol | |
| IC50/EC50* (nM) | 22000 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | NC(=O)N1c2ccccc2C=Cc2ccccc21 | |
| Category | Small molecules | |
| InChI | InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) | |
| InChI Key | FFGPTBGBLSHEPO-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2008.01.047 | |
| PMID | 18243692 | |
| Authors | London, C; Hoyt, SB; Parsons, WH; Williams, BS; Warren, VA; Tschirret-Guth, R; Smith, MM; Priest, BT; McGowan, E; Martin, WJ; Lyons, KA; Li, X; Karanam, BV; Jochnowitz, N; Garcia, ML; Felix, JP; Dean, B; Abbadie, C; Kaczorowski, GJ; Duffy, JL | |
| Institution | Merck Research Laboratories | |
Calculated Properties
| Heavy Atom Count | 18 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 1 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 0 | Computed by RDKit |
| logP | 2.76 | Computed by ADMETlab2.0 |
| logS | -3.92 | Computed by ADMETlab2.0 |
| logD | 2.51 | Computed by ADMETlab2.0 |