Basic Information
| VGSC-DB ID | NA5806 | |
|---|---|---|
| PubChem CID | 155530714 | |
| IUPAC Name | 1-cyclohex-2-en-1-yl-N-cyclopropylsulfonyl-3-methylindole-5-carboxamide | |
| Molecular Formula | C19H22N2O3S |
|
| Molecular Weight | 358.5g/mol | |
| IC50/EC50* (nM) | 72 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | Cc1cn(C2C=CCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12 | |
| Category | Small molecules | |
| InChI | InChI=1S/C19H22N2O3S/c1-13-12-21(15-5-3-2-4-6-15)18-10-7-14(11-17(13)18)19(22)20-25(23,24)16-8-9-16/h3,5,7,10-12,15-16H,2,4,6,8-9H2,1H3,(H,20,22) | |
| InChI Key | JHTBXYQIHWCGPI-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 | 25 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | 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 | 3.19 | Computed by ADMETlab2.0 |
| logS | -4.91 | Computed by ADMETlab2.0 |
| logD | 1.22 | Computed by ADMETlab2.0 |