Basic Information
| NavDB ID | NA3444 | |
|---|---|---|
| PubChem CID | 76321353 | |
| ChEMBL ID | CHEMBL3113260 | |
| IUPAC Name | (2S)-N-[4-(2-amino-1H-imidazol-5-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride | |
| Molecular Formula | C14H18ClN5O |
|
| Molecular Weight | 307.78 | |
| IC50/EC50* (nM) | >30000 | |
| Target | Nav1.3 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN3A_HUMAN | |
| UniProt ID | Q9NY46 | |
| SMILES | Cl.Nc1ncc(-c2ccc(NC(=O)[C@@H]3CCCN3)cc2)[nH]1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C14H17N5O.ClH/c15-14-17-8-12(19-14)9-3-5-10(6-4-9)18-13(20)11-2-1-7-16-11;/h3-6,8,11,16H,1-2,7H2,(H,18,20)(H3,15,17,19);1H/t11-;/m0./s1 | |
| InChI Key | AFQZUHZFTSLCLV-MERQFXBCSA-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 | 21 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| logP | 1.36 | Computed by ADMETlab3.0 |
| logS | -2.69 | Computed by ADMETlab3.0 |
| logD | 1.65 | Computed by ADMETlab3.0 |
| pKa_acidic | 10.46 | Computed by ADMETlab3.0 |
| pKa_basic | 6.91 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.01 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 65.31 | Computed by ADMETlab3.0 |
| T1/2 | 1.34 | Computed by ADMETlab3.0 |