Basic Information
| NavDB ID | NA3825 | |
|---|---|---|
| PubChem CID | 117993886 | |
| ChEMBL ID | CHEMBL4459717 | |
| IUPAC Name | 4-[5-chloro-6-(3,5-dichlorophenoxy)pyridin-3-yl]-3-methoxy-N-methylsulfonylbenzamide | |
| Molecular Formula | C20H15Cl3N2O5S |
|
| Molecular Weight | 501.8 | |
| IC50/EC50* (nM) | 36 | |
| Target | Nav1.7 | |
| Binding Site | VSDIV | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(Oc2cc(Cl)cc(Cl)c2)c(Cl)c1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C20H15Cl3N2O5S/c1-29-18-6-11(19(26)25-31(2,27)28)3-4-16(18)12-5-17(23)20(24-10-12)30-15-8-13(21)7-14(22)9-15/h3-10H,1-2H3,(H,25,26) | |
| InChI Key | MNRWYZJQBAAMKH-UHFFFAOYSA-N | |
| Article DOI | 10.1021/acs.jmedchem.6b00425 | |
| PMID | 27441383 | |
| Authors | DiMauro, EF; Altmann, S; Berry, LM; Bregman, H; Chakka, N; Chu-Moyer, M; Bojic, EF; Foti, RS; Fremeau, R; Gao, H; Gunaydin, H; Guzman-Perez, A; Hall, BE; Huang, H; Jarosh, M; Kornecook, T; Lee, J; Ligutti, J; Liu, D; Moyer, BD; Ortuno, D; Rose, PE; Schenkel, LB; Taborn, K; Wang, J; Wang, Y; Yu, V; Weiss, MM | |
| Institution | Amgen Inc | |
Calculated Properties
| Heavy Atom Count | 31 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 3.27 | Computed by ADMETlab3.0 |
| logS | -5.01 | Computed by ADMETlab3.0 |
| logD | 2.12 | Computed by ADMETlab3.0 |
| pKa_acidic | 5.68 | Computed by ADMETlab3.0 |
| pKa_basic | 2.58 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.00 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 99.70 | Computed by ADMETlab3.0 |
| T1/2 | 1.74 | Computed by ADMETlab3.0 |