Basic Information
| NavDB ID | NA0320 | |
|---|---|---|
| PubChem CID | 11032700 | |
| ChEMBL ID | CHEMBL110788 | |
| IUPAC Name | N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-methylbenzamide | |
| Molecular Formula | C14H22N4O |
|
| Molecular Weight | 262.35 | |
| IC50/EC50* (nM) | >25000 | |
| Target | Nav1.2 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN2A_HUMAN | |
| UniProt ID | Q99250 | |
| SMILES | Cc1ccc(C(=O)NC(N)=NCCCN(C)C)cc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C14H22N4O/c1-11-5-7-12(8-6-11)13(19)17-14(15)16-9-4-10-18(2)3/h5-8H,4,9-10H2,1-3H3,(H3,15,16,17,19) | |
| InChI Key | LNIDMBZHISBPJW-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 | 19 | 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 | 5 | Computed by RDKit |
| logP | 1.41 | Computed by ADMETlab3.0 |
| logS | -2.11 | Computed by ADMETlab3.0 |
| logD | 1.24 | Computed by ADMETlab3.0 |
| pKa_acidic | 11.23 | Computed by ADMETlab3.0 |
| pKa_basic | 9.53 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 1.00 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 61.50 | Computed by ADMETlab3.0 |
| T1/2 | 2.02 | Computed by ADMETlab3.0 |