Basic Information
| NavDB ID | NA0216 | |
|---|---|---|
| PubChem CID | 9949452 | |
| ChEMBL ID | CHEMBL107394 | |
| IUPAC Name | N-[amino-(4-propan-2-ylanilino)methylidene]-4-methylbenzamide | |
| Molecular Formula | C18H21N3O |
|
| Molecular Weight | 295.4 | |
| IC50/EC50* (nM) | 19700 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | Cc1ccc(C(=O)N=C(N)Nc2ccc(C(C)C)cc2)cc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C18H21N3O/c1-12(2)14-8-10-16(11-9-14)20-18(19)21-17(22)15-6-4-13(3)5-7-15/h4-12H,1-3H3,(H3,19,20,21,22) | |
| InChI Key | WDPXCMSDLIQGSR-UHFFFAOYSA-N | |
| Article DOI | 10.1016/s0960-894x(01)00644-8 | |
| PMID | 11720863 | |
| Authors | Padmanabhan, S; Lavin, RC; Thakker, PM; Guo, J; Zhang, L; Moore, D; Perlman, ME; Kirk, C; Daly, D; Burke-Howie, KJ; Wolcott, T; Chari, S; Berlove, D; Fischer, JB; Holt, WF; Durant, GJ; McBurney, RN | |
| Institution | CeNeS Pharmaceuticals Inc. | |
Calculated Properties
| Heavy Atom Count | 22 | Computed by RDKit |
|---|---|---|
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 1 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| logP | 3.79 | Computed by ADMETlab3.0 |
| logS | -4.18 | Computed by ADMETlab3.0 |
| logD | 3.51 | Computed by ADMETlab3.0 |
| pKa_acidic | 10.40 | Computed by ADMETlab3.0 |
| pKa_basic | 6.91 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.01 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 94.74 | Computed by ADMETlab3.0 |
| T1/2 | 0.60 | Computed by ADMETlab3.0 |