Basic Information
| NavDB ID | NA3116 | |
|---|---|---|
| PubChem CID | 71719926 | |
| ChEMBL ID | CHEMBL2325033 | |
| IUPAC Name | 3-cyano-4-[5-iodo-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide | |
| Molecular Formula | C19H13IN6O3S2 |
|
| Molecular Weight | 564.4 | |
| IC50/EC50* (nM) | 11 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | Cn1nccc1-c1ccc(I)cc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N | |
| Category | Small molecules | |
| InChI | InChI=1S/C19H13IN6O3S2/c1-26-16(6-7-23-26)15-4-2-13(20)9-18(15)29-17-5-3-14(8-12(17)10-21)31(27,28)25-19-22-11-24-30-19/h2-9,11H,1H3,(H,22,24,25) | |
| InChI Key | LGDHWTVYAYPDTG-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2012.10.102 | |
| PMID | 23177785 | |
| Authors | Norinder, U; Ek, ME | |
| Institution | AstraZeneca | |
Calculated Properties
| Heavy Atom Count | 31 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 2.32 | Computed by ADMETlab3.0 |
| logS | -4.59 | Computed by ADMETlab3.0 |
| logD | 2.13 | Computed by ADMETlab3.0 |
| pKa_acidic | 6.87 | Computed by ADMETlab3.0 |
| pKa_basic | 3.09 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.03 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 98.62 | Computed by ADMETlab3.0 |
| T1/2 | 1.20 | Computed by ADMETlab3.0 |