Basic Information
| NavDB ID | NA5874 | |
|---|---|---|
| PubChem CID | 155555738 | |
| ChEMBL ID | CHEMBL4553845 | |
| IUPAC Name | N-cyclopropylsulfonyl-1,3-dimethylindole-6-carboxamide | |
| Molecular Formula | C14H16N2O3S |
|
| Molecular Weight | 292.36 | |
| IC50/EC50* (nM) | >30000 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | Cc1cn(C)c2cc(C(=O)NS(=O)(=O)C3CC3)ccc12 | |
| Category | Small molecules | |
| InChI | InChI=1S/C14H16N2O3S/c1-9-8-16(2)13-7-10(3-6-12(9)13)14(17)15-20(18,19)11-4-5-11/h3,6-8,11H,4-5H2,1-2H3,(H,15,17) | |
| InChI Key | LSQBAAMKFJZQMX-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2018.12.013 | |
| PMID | 30638874 | |
| Authors | Wu, YJ; Venables, B; Guernon, J; Chen, J; Sit, SY; Rajamani, R; Knox, RJ; Matchett, M; Pieschl, RL; Herrington, J; Bristow, LJ; Meanwell, NA; Thompson, LA; Dzierba, C | |
| Institution | Bristol-Myers Squibb Research and Development | |
Calculated Properties
| Heavy Atom Count | 20 | 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 | 3 | Computed by RDKit |
| logP | 2.46 | Computed by ADMETlab3.0 |
| logS | -3.37 | Computed by ADMETlab3.0 |
| logD | 2.08 | Computed by ADMETlab3.0 |
| pKa_acidic | 6.39 | Computed by ADMETlab3.0 |
| pKa_basic | 2.22 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.00 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 97.49 | Computed by ADMETlab3.0 |
| T1/2 | 1.04 | Computed by ADMETlab3.0 |