Basic Information
| VGSC-DB ID | NA0671 | |
|---|---|---|
| PubChem CID | 42637004 | |
| IUPAC Name | [5-(2-benzylindazol-3-yl)-1,2,4-oxadiazol-3-yl]methanamine | |
| Molecular Formula | C17H15N5O |
|
| Molecular Weight | 305.33g/mol | |
| IC50/EC50* (nM) | 1030 | |
| Target | Nav1.6 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN8A_HUMAN | |
| UniProt ID | Q9UQD0 | |
| SMILES | NCc1noc(-c2c3ccccc3nn2Cc2ccccc2)n1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C17H15N5O/c18-10-15-19-17(23-21-15)16-13-8-4-5-9-14(13)20-22(16)11-12-6-2-1-3-7-12/h1-9H,10-11,18H2 | |
| InChI Key | WAKOOJIYVSJBBE-UHFFFAOYSA-N | |
| Article DOI | 10.1021/jm801180p | |
| PMID | 19341281 | |
| Authors | Clutterbuck, LA; Posada, CG; Visintin, C; Riddall, DR; Lancaster, B; Gane, PJ; Garthwaite, J; Selwood, DL | |
| Institution | University College London | |
Calculated Properties
| Heavy Atom Count | 23 | 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 | 4 | Computed by RDKit |
| logP | 2.39 | Computed by ADMETlab2.0 |
| logS | -2.87 | Computed by ADMETlab2.0 |
| logD | 3.17 | Computed by ADMETlab2.0 |