Basic Information
| NavDB ID | NA2126 | |
|---|---|---|
| PubChem CID | 71517197 | |
| ChEMBL ID | CHEMBL2337981 | |
| IUPAC Name | N-[[1-[2-(tert-butylcarbamoylamino)ethyl]-4-(hydroxymethyl)piperidin-4-yl]methyl]-3,5-dichlorobenzamide | |
| Molecular Formula | C21H32Cl2N4O3 |
|
| Molecular Weight | 459.4 | |
| IC50/EC50* (nM) | >33000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | CC(C)(C)NC(=O)NCCN1CCC(CO)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C21H32Cl2N4O3/c1-20(2,3)26-19(30)24-6-9-27-7-4-21(14-28,5-8-27)13-25-18(29)15-10-16(22)12-17(23)11-15/h10-12,28H,4-9,13-14H2,1-3H3,(H,25,29)(H2,24,26,30) | |
| InChI Key | RAZOFRCGTLUGNK-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2012.10.140 | |
| PMID | 23200256 | |
| Authors | Giordanetto F, Wållberg A, Knerr L, Selmi N, Ullah V, Thorstensson F, Lindelöf Å, Karlsson S, Nikitidis G, Llinas A, Wang QD, Lindqvist A, Högberg G, Lindhardt E, Åstrand A, Duker G | |
| Institution | AstraZeneca | |
Calculated Properties
| Heavy Atom Count | 30 | Computed by RDKit |
|---|---|---|
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| logP | 2.96 | Computed by ADMETlab3.0 |
| logS | -4.05 | Computed by ADMETlab3.0 |
| logD | 2.98 | Computed by ADMETlab3.0 |
| pKa_acidic | 8.63 | Computed by ADMETlab3.0 |
| pKa_basic | 6.67 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.91 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 91.77 | Computed by ADMETlab3.0 |
| T1/2 | 0.69 | Computed by ADMETlab3.0 |