Basic Information
| NavDB ID | NA2213 | |
|---|---|---|
| PubChem CID | 71583000 | |
| ChEMBL ID | CHEMBL3341998 | |
| IUPAC Name | (2R,5S)-7-methyl-2-[4-[3-(trifluoromethoxy)phenyl]pyridin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one | |
| Molecular Formula | C20H20F3N3O2 |
|
| Molecular Weight | 391.4 | |
| IC50/EC50* (nM) | 3162 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | CN1CC[C@@]2(CC[C@H](c3cc(-c4cccc(OC(F)(F)F)c4)ccn3)N2)C1=O | |
| Category | Small molecules | |
| InChI | InChI=1S/C20H20F3N3O2/c1-26-10-8-19(18(26)27)7-5-16(25-19)17-12-14(6-9-24-17)13-3-2-4-15(11-13)28-20(21,22)23/h2-4,6,9,11-12,16,25H,5,7-8,10H2,1H3/t16-,19+/m1/s1 | |
| InChI Key | PQMSYXWLWIWNLV-APWZRJJASA-N | |
| Article DOI | 10.1016/j.bmcl.2014.06.038 | |
| PMID | 25060923 | |
| Authors | Bagal, SK; Chapman, ML; Marron, BE; Prime, R; Storer, RI; Swain, NA | |
| Institution | Pfizer Inc. | |
Calculated Properties
| Heavy Atom Count | 28 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| logP | 3.36 | Computed by ADMETlab3.0 |
| logS | -4.32 | Computed by ADMETlab3.0 |
| logD | 3.28 | Computed by ADMETlab3.0 |
| pKa_acidic | 8.45 | Computed by ADMETlab3.0 |
| pKa_basic | 5.80 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.01 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 94.04 | Computed by ADMETlab3.0 |
| T1/2 | 0.54 | Computed by ADMETlab3.0 |