Basic Information
| NavDB ID | NA1867 | |
|---|---|---|
| PubChem CID | 69003776 | |
| ChEMBL ID | CHEMBL2164373 | |
| IUPAC Name | 2-(4,4-difluorocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide | |
| Molecular Formula | C23H21F5N2O3 |
|
| Molecular Weight | 468.4 | |
| IC50/EC50* (nM) | 1000 | |
| Target | Nav1.7 | |
| Binding Site | 8 | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CCC(F)(F)CC1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C23H21F5N2O3/c24-22(25)11-9-15(10-12-22)30-19(17-3-1-2-4-18(17)21(30)32)20(31)29-13-14-5-7-16(8-6-14)33-23(26,27)28/h1-8,15,19H,9-13H2,(H,29,31) | |
| InChI Key | WUWWZGBSJORNNV-UHFFFAOYSA-N | |
| Article DOI | 10.1021/jm300623u | |
| PMID | 22770500 | |
| Authors | Macsari, I; Besidski, Y; Csjernyik, G; Nilsson, LI; Sandberg, L; Yngve, U; Ahlin, K; Bueters, T; Eriksson, AB; Lund, PE; Venyike, E; Oerther, S; Hygge Blakeman, K; Luo, L; Arvidsson, PI | |
| Institution | AstraZeneca | |
Calculated Properties
| Heavy Atom Count | 33 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| logP | 4.01 | Computed by ADMETlab3.0 |
| logS | -4.68 | Computed by ADMETlab3.0 |
| logD | 3.67 | Computed by ADMETlab3.0 |
| pKa_acidic | 8.66 | Computed by ADMETlab3.0 |
| pKa_basic | 5.60 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.00 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 98.65 | Computed by ADMETlab3.0 |
| T1/2 | 0.38 | Computed by ADMETlab3.0 |