Basic Information
| VGSC-DB ID | NA3518 | |
|---|---|---|
| PubChem CID | 76332200 | |
| IUPAC Name | tert-butyl 2-amino-4-[3-(1H-indole-2-carbonylamino)phenyl]imidazole-1-carboxylate | |
| Molecular Formula | C23H23N5O3 |
|
| Molecular Weight | 417.5g/mol | |
| IC50/EC50* (nM) | >30000 | |
| Target | Nav1.4 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN4A_HUMAN | |
| UniProt ID | P35499 | |
| SMILES | CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)nc1N | |
| Category | Small molecules | |
| InChI | InChI=1S/C23H23N5O3/c1-23(2,3)31-22(30)28-13-19(27-21(28)24)14-8-6-9-16(11-14)25-20(29)18-12-15-7-4-5-10-17(15)26-18/h4-13,26H,1-3H3,(H2,24,27)(H,25,29) | |
| InChI Key | RDODCYMNRWTHJS-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 | 31 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | 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 | 4.65 | Computed by ADMETlab2.0 |
| logS | -5.39 | Computed by ADMETlab2.0 |
| logD | 3.72 | Computed by ADMETlab2.0 |