Basic Information
| VGSC-DB ID | NA5494 | |
|---|---|---|
| PubChem CID | 138571094 | |
| IUPAC Name | N-(dimethylsulfamoyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxamide | |
| Molecular Formula | C19H18F3N3O3S |
|
| Molecular Weight | 425.4g/mol | |
| IC50/EC50* (nM) | 1700 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | CN(C)S(=O)(=O)NC(=O)c1ccc2c(-c3ccc(C(F)(F)F)cc3)cn(C)c2c1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C19H18F3N3O3S/c1-24(2)29(27,28)23-18(26)13-6-9-15-16(11-25(3)17(15)10-13)12-4-7-14(8-5-12)19(20,21)22/h4-11H,1-3H3,(H,23,26) | |
| InChI Key | XVAAFMXQOXPESU-UHFFFAOYSA-N | |
| Article DOI | 10.1021/acs.jmedchem.8b01550 | |
| PMID | 30576602 | |
| Authors | Luo, G; Chen, L; Easton, A; Newton, A; Bourin, C; Shields, E; Mosure, K; Soars, MG; Knox, RJ; Matchett, M; Pieschl, RL; Post-Munson, DJ; Wang, S; Herrington, J; Graef, J; Newberry, K; Sivarao, DV; Senapati, A; Bristow, LJ; Meanwell, NA; Thompson, LA; Dzierba, C | |
| Institution | Bristol-Myers Squibb Research and Development | |
Calculated Properties
| Heavy Atom Count | 29 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| logP | 3.89 | Computed by ADMETlab2.0 |
| logS | -5.85 | Computed by ADMETlab2.0 |
| logD | 3.08 | Computed by ADMETlab2.0 |