Basic Information
| VGSC-DB ID | NA0104 | |
|---|---|---|
| PubChem CID | 125017 | |
| IUPAC Name | 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol | |
| Molecular Formula | C16H25NO2 |
|
| Molecular Weight | 263.37g/mol | |
| IC50/EC50* (nM) | 199526 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 | |
| InChI Key | KYYIDSXMWOZKMP-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.vascn.2014.07.002 | |
| PMID | 25087753 | |
| Authors | Mirams, GR; Davies, MR; Brough, SJ; Bridgland-Taylor, MH; Cui, Y; Gavaghan, DJ; Abi-Gerges, N | |
| Institution | University of Oxford | |
Calculated Properties
| Heavy Atom Count | 19 | Computed by RDKit |
|---|---|---|
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| logP | 2.28 | Computed by ADMETlab2.0 |
| logS | -1.35 | Computed by ADMETlab2.0 |
| logD | 1.8 | Computed by ADMETlab2.0 |