Basic Information
| VGSC-DB ID | NA0064 | |
|---|---|---|
| PubChem CID | 5405 | |
| IUPAC Name | 1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-ol | |
| Molecular Formula | C32H41NO2 |
|
| Molecular Weight | 471.7g/mol | |
| IC50/EC50* (nM) | 971 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 | |
| InChI Key | GUGOEEXESWIERI-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 | 35 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| logP | 5.83 | Computed by ADMETlab2.0 |
| logS | -5.24 | Computed by ADMETlab2.0 |
| logD | 4.65 | Computed by ADMETlab2.0 |