Basic Information
| VGSC-DB ID | NA3549 | |
|---|---|---|
| PubChem CID | 76335833 | |
| IUPAC Name | tert-butyl 2-amino-4-[4-(1H-pyrrole-2-carbonylamino)phenyl]imidazole-1-carboxylate | |
| Molecular Formula | C19H21N5O3 |
|
| Molecular Weight | 367.4g/mol | |
| IC50/EC50* (nM) | >30000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | CC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)c3ccc[nH]3)cc2)nc1N | |
| Category | Small molecules | |
| InChI | InChI=1S/C19H21N5O3/c1-19(2,3)27-18(26)24-11-15(23-17(24)20)12-6-8-13(9-7-12)22-16(25)14-5-4-10-21-14/h4-11,21H,1-3H3,(H2,20,23)(H,22,25) | |
| InChI Key | XXEGFBYTULJGTG-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.ejmech.2013.12.034 | |
| PMID | 24440379 | |
| Authors | Zidar, N; Jakopin, Žiga; Madge, DJ; Chan, F; Tytgat, J; Peigneur, S; Dolenc, MS; Tomašić, T; Ilaš, J; Mašič, LP; Kikelj, D | |
| Institution | University of Ljubljana | |
Calculated Properties
| Heavy Atom Count | 27 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| logP | 3.53 | Computed by ADMETlab2.0 |
| logS | -4.62 | Computed by ADMETlab2.0 |
| logD | 3.16 | Computed by ADMETlab2.0 |