Basic Information
| VGSC-DB ID | NA0061 | |
|---|---|---|
| PubChem CID | 5073 | |
| IUPAC Name | 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one | |
| Molecular Formula | C23H27FN4O2 |
|
| Molecular Weight | 410.5g/mol | |
| IC50/EC50* (nM) | 102000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2 | |
| Category | Small molecules | |
| InChI | InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 | |
| InChI Key | RAPZEAPATHNIPO-UHFFFAOYSA-N | |
| Article DOI | 10.1093/cvr/cvr044 | |
| PMID | 21300721 | |
| Authors | Mirams, GR; Cui, Y; Sher, A; Fink, M; Cooper, J; Heath, BM; McMahon, NC; Gavaghan, DJ; Noble, D | |
| Institution | University of Oxford | |
Calculated Properties
| Heavy Atom Count | 30 | Computed by RDKit |
|---|---|---|
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 0 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| logP | 2.92 | Computed by ADMETlab2.0 |
| logS | -2.38 | Computed by ADMETlab2.0 |
| logD | 2.82 | Computed by ADMETlab2.0 |