Basic Information
| VGSC-DB ID | NA0704 | |
|---|---|---|
| PubChem CID | 44337462 | |
| IUPAC Name | N-[N'-[2-(4-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide | |
| Molecular Formula | C20H22N4O2 |
|
| Molecular Weight | 350.4g/mol | |
| IC50/EC50* (nM) | 3920 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | COc1cccc2[nH]cc(CCN=C(N)NC(=O)c3ccc(C)cc3)c12 | |
| Category | Small molecules | |
| InChI | InChI=1S/C20H22N4O2/c1-13-6-8-14(9-7-13)19(25)24-20(21)22-11-10-15-12-23-16-4-3-5-17(26-2)18(15)16/h3-9,12,23H,10-11H2,1-2H3,(H3,21,22,24,25) | |
| InChI Key | XEAYYEPMPLLWAA-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 | 26 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| logP | 2.87 | Computed by ADMETlab2.0 |
| logS | -3.8 | Computed by ADMETlab2.0 |
| logD | 2.5 | Computed by ADMETlab2.0 |