Basic Information
| VGSC-DB ID | NA3325 | |
|---|---|---|
| PubChem CID | 76309796 | |
| IUPAC Name | N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1-methylpyrrole-2-carboxamide | |
| Molecular Formula | C13H16N4OS |
|
| Molecular Weight | 276.36g/mol | |
| IC50/EC50* (nM) | >30000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | Cn1cccc1C(=O)N[C@H]1CCc2nc(N)sc2C1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C13H16N4OS/c1-17-6-2-3-10(17)12(18)15-8-4-5-9-11(7-8)19-13(14)16-9/h2-3,6,8H,4-5,7H2,1H3,(H2,14,16)(H,15,18)/t8-/m0/s1 | |
| InChI Key | JNFQGNNJCPRLFH-QMMMGPOBSA-N | |
| Article DOI | 10.1016/j.ejmech.2013.07.034 | |
| PMID | 24148992 | |
| Authors | Hodnik, Žiga; Tomašić, T; Mašič, LP; Chan, F; Kirby, RW; Madge, DJ; Kikelj, D | |
| Institution | University of Ljubljana | |
Calculated Properties
| Heavy Atom Count | 19 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| logP | 1.31 | Computed by ADMETlab2.0 |
| logS | -2.29 | Computed by ADMETlab2.0 |
| logD | 1.68 | Computed by ADMETlab2.0 |