Basic Information
| VGSC-DB ID | NA0076 | |
|---|---|---|
| PubChem CID | 5452 | |
| IUPAC Name | 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine | |
| Molecular Formula | C21H26N2S2 |
|
| Molecular Weight | 370.6g/mol | |
| IC50/EC50* (nM) | 1830 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2 | |
| Category | Small molecules | |
| InChI | InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 | |
| InChI Key | KLBQZWRITKRQQV-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 | 25 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 0 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| logP | 5.75 | Computed by ADMETlab2.0 |
| logS | -5.6 | Computed by ADMETlab2.0 |
| logD | 4.45 | Computed by ADMETlab2.0 |