Basic Information
| VGSC-DB ID | NA5868 | |
|---|---|---|
| PubChem CID | 155553847 | |
| IUPAC Name | N-cyclopropylsulfonyl-1-methylindole-6-carboxamide | |
| Molecular Formula | C13H14N2O3S |
|
| Molecular Weight | 278.33g/mol | |
| IC50/EC50* (nM) | >30000 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | Cn1ccc2ccc(C(=O)NS(=O)(=O)C3CC3)cc21 | |
| Category | Small molecules | |
| InChI | InChI=1S/C13H14N2O3S/c1-15-7-6-9-2-3-10(8-12(9)15)13(16)14-19(17,18)11-4-5-11/h2-3,6-8,11H,4-5H2,1H3,(H,14,16) | |
| InChI Key | HHVUJTNLSZQNBK-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 | 19 | 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 | 1.37 | Computed by ADMETlab2.0 |
| logS | -3.74 | Computed by ADMETlab2.0 |
| logD | 0.3 | Computed by ADMETlab2.0 |