Basic Information
| VGSC-DB ID | NA0561 | |
|---|---|---|
| PubChem CID | 24875248 | |
| IUPAC Name | (2R)-2-acetamido-N-[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]propanamide | |
| Molecular Formula | C25H28F3N3O4 |
|
| Molecular Weight | 491.5g/mol | |
| IC50/EC50* (nM) | >1000 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | CC(=O)N[C@H](Cc1ccccc1OC(F)(F)F)C(=O)N[C@@H]1CCc2ccccc2N(C(C)C)C1=O | |
| Category | Small molecules | |
| InChI | InChI=1S/C25H28F3N3O4/c1-15(2)31-21-10-6-4-8-17(21)12-13-19(24(31)34)30-23(33)20(29-16(3)32)14-18-9-5-7-11-22(18)35-25(26,27)28/h4-11,15,19-20H,12-14H2,1-3H3,(H,29,32)(H,30,33)/t19-,20-/m1/s1 | |
| InChI Key | FCCDJIUCIFXFEB-WOJBJXKFSA-N | |
| Article DOI | 10.1016/j.bmcl.2007.09.032 | |
| PMID | 17889534 | |
| Authors | Hoyt, SB; London, C; Ok, H; Gonzalez, E; Duffy, JL; Abbadie, C; Dean, B; Felix, JP; Garcia, ML; Jochnowitz, N; Karanam, BV; Li, X; Lyons, KA; McGowan, E; Macintyre, DE; Martin, WJ; Priest, BT; Smith, MM; Tschirret-Guth, R; Warren, VA; Williams, BS; Kaczorowski, GJ; Parsons, WH | |
| Institution | Merck Research Laboratories | |
Calculated Properties
| Heavy Atom Count | 35 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| logP | 4.65 | Computed by ADMETlab2.0 |
| logS | -6.3 | Computed by ADMETlab2.0 |
| logD | 3.78 | Computed by ADMETlab2.0 |