Basic Information
| VGSC-DB ID | NA1273 | |
|---|---|---|
| PubChem CID | 49836093 | |
| IUPAC Name | (7S)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one | |
| Molecular Formula | C22H14F3NO5 |
|
| Molecular Weight | 429.3g/mol | |
| IC50/EC50* (nM) | 84 | |
| Target | Nav1.5 | |
| Binding Site | VSDIV | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2[C@]12COc1cc3c(cc12)OCO3 | |
| Category | Small molecules | |
| InChI | InChI=1S/C22H14F3NO5/c23-22(24,25)19-6-5-12(31-19)9-26-15-4-2-1-3-13(15)21(20(26)27)10-28-16-8-18-17(7-14(16)21)29-11-30-18/h1-8H,9-11H2/t21-/m0/s1 | |
| InChI Key | NEBUOXBYNAHKFV-NRFANRHFSA-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 | 31 | Computed by RDKit |
|---|---|---|
| Ring Count | 6 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 0 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| logP | 4.3 | Computed by ADMETlab2.0 |
| logS | -5.63 | Computed by ADMETlab2.0 |
| logD | 3.99 | Computed by ADMETlab2.0 |