Basic Information
| VGSC-DB ID | NA0058 | |
|---|---|---|
| PubChem CID | 5002 | |
| IUPAC Name | 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol | |
| Molecular Formula | C21H25N3O2S |
|
| Molecular Weight | 383.5g/mol | |
| IC50/EC50* (nM) | 16900 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 | |
| InChI Key | URKOMYMAXPYINW-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 | 27 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| logP | 2.23 | Computed by ADMETlab2.0 |
| logS | -2.9 | Computed by ADMETlab2.0 |
| logD | 3.21 | Computed by ADMETlab2.0 |