Basic Information
| NavDB ID | NA5095 | |
|---|---|---|
| PubChem CID | 132020468 | |
| ChEMBL ID | CHEMBL4560705 | |
| IUPAC Name | 3-[4-(difluoromethyl)phenyl]-1-methyl-N-methylsulfonylindole-6-carboxamide | |
| Molecular Formula | C18H16F2N2O3S |
|
| Molecular Weight | 378.4 | |
| IC50/EC50* (nM) | 262 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | Cn1cc(-c2ccc(C(F)F)cc2)c2ccc(C(=O)NS(C)(=O)=O)cc21 | |
| Category | Small molecules | |
| InChI | InChI=1S/C18H16F2N2O3S/c1-22-10-15(11-3-5-12(6-4-11)17(19)20)14-8-7-13(9-16(14)22)18(23)21-26(2,24)25/h3-10,17H,1-2H3,(H,21,23) | |
| InChI Key | PEQRJRDZASEMBF-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 | 26 | 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 | 3.24 | Computed by ADMETlab3.0 |
| logS | -3.80 | Computed by ADMETlab3.0 |
| logD | 2.41 | Computed by ADMETlab3.0 |
| pKa_acidic | 4.74 | Computed by ADMETlab3.0 |
| pKa_basic | 2.73 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.01 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 97.70 | Computed by ADMETlab3.0 |
| T1/2 | 1.55 | Computed by ADMETlab3.0 |