Basic Information
| VGSC-DB ID | NA0176 | |
|---|---|---|
| PubChem CID | 3035569 | |
| IUPAC Name | 3-(2-aminopropoxy)-2,4-dimethylphenol | |
| Molecular Formula | C11H17NO2 |
|
| Molecular Weight | 195.26g/mol | |
| IC50/EC50* (nM) | 174000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | Cc1ccc(O)c(C)c1OCC(C)N | |
| Category | Small molecules | |
| InChI | InChI=1S/C11H17NO2/c1-7-4-5-10(13)9(3)11(7)14-6-8(2)12/h4-5,8,13H,6,12H2,1-3H3 | |
| InChI Key | LBHCZYGJQAXJSW-UHFFFAOYSA-N | |
| Article DOI | 10.1021/jm201197z | |
| PMID | 22191686 | |
| Authors | Catalano, A; Desaphy, JF; Lentini, G; Carocci, A; Di Mola, A; Bruno, C; Carbonara, R; De Palma, A; Budriesi, R; Ghelardini, C; Perrone, MG; Colabufo, NA; Conte Camerino, D; Franchini, C | |
| Institution | Università degli Studi di Bari "Aldo Moro" | |
Calculated Properties
| Heavy Atom Count | 14 | Computed by RDKit |
|---|---|---|
| Ring Count | 1 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| logP | 1.95 | Computed by ADMETlab2.0 |
| logS | -2.27 | Computed by ADMETlab2.0 |
| logD | 1.57 | Computed by ADMETlab2.0 |