Basic Information
| VGSC-DB ID | NA0145 | |
|---|---|---|
| PubChem CID | 743974 | |
| IUPAC Name | 4-methoxy-N-(2,4,6-trimethylphenyl)benzenesulfonamide | |
| Molecular Formula | C16H19NO3S |
|
| Molecular Weight | 305.4g/mol | |
| IC50/EC50* (nM) | <100000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C16H19NO3S/c1-11-9-12(2)16(13(3)10-11)17-21(18,19)15-7-5-14(20-4)6-8-15/h5-10,17H,1-4H3 | |
| InChI Key | FQUAFMNPXPXOJE-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2014.05.012 | |
| PMID | 24881566 | |
| Authors | Sparks, SM; Chen, G; Collins, JL; Danger, D; Dock, ST; Jayawickreme, C; Jenkinson, S; Laudeman, C; Leesnitzer, MA; Liang, X; Maloney, P; McCoy, DC; Moncol, D; Rash, V; Rimele, T; Vulimiri, P; Way, JM; Ross, S | |
| Institution | GlaxoSmithKline | |
Calculated Properties
| Heavy Atom Count | 21 | Computed by RDKit |
|---|---|---|
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| logP | 3.08 | Computed by ADMETlab2.0 |
| logS | -3.83 | Computed by ADMETlab2.0 |
| logD | 1.51 | Computed by ADMETlab2.0 |