Basic Information
| VGSC-DB ID | NA3708 | |
|---|---|---|
| PubChem CID | 90026208 | |
| IUPAC Name | 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[(6-methylspiro[2.5]octan-6-yl)methoxy]benzamide | |
| Molecular Formula | C23H30FNO4S |
|
| Molecular Weight | 435.6g/mol | |
| IC50/EC50* (nM) | 50 | |
| Target | Nav1.5 | |
| Binding Site | VSDIV | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | CC1(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CCC2(CC1)CC2 | |
| Category | Small molecules | |
| InChI | InChI=1S/C23H30FNO4S/c1-22(6-8-23(9-7-22)10-11-23)14-29-20-13-19(24)18(12-17(20)15-2-3-15)21(26)25-30(27,28)16-4-5-16/h12-13,15-16H,2-11,14H2,1H3,(H,25,26) | |
| InChI Key | GFDXIUXAFNREKM-UHFFFAOYSA-N | |
| Article DOI | 10.1021/acs.jmedchem.8b01906 | |
| PMID | 31012583 | |
| Authors | Mulcahy, JV; Pajouhesh, H; Beckley, JT; Delwig, A; Du Bois, J; Hunter, JC | |
| Institution | SiteOne Therapeutics | |
Calculated Properties
| Heavy Atom Count | 30 | Computed by RDKit |
|---|---|---|
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| logP | 4.94 | Computed by ADMETlab2.0 |
| logS | -6.25 | Computed by ADMETlab2.0 |
| logD | 2.6 | Computed by ADMETlab2.0 |