Basic Information
| NavDB ID | NA1813 | |
|---|---|---|
| PubChem CID | 66813557 | |
| ChEMBL ID | CHEMBL2069409 | |
| IUPAC Name | N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide | |
| Molecular Formula | C22H18F3N3O3 |
|
| Molecular Weight | 429.4 | |
| IC50/EC50* (nM) | 100 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | O=C(N[C@@H]1COc2cccc(-c3ccncc3)c2C1)c1ccc(OCC(F)(F)F)nc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C22H18F3N3O3/c23-22(24,25)13-31-20-5-4-15(11-27-20)21(29)28-16-10-18-17(14-6-8-26-9-7-14)2-1-3-19(18)30-12-16/h1-9,11,16H,10,12-13H2,(H,28,29)/t16-/m0/s1 | |
| InChI Key | SUVHWQGAOXKZCQ-INIZCTEOSA-N | |
| Article DOI | 10.1016/j.bmcl.2012.06.105 | |
| PMID | 22832315 | |
| Authors | Kers, I; Csjernyik, G; Macsari, I; Nylof, M; Sandberg, L; Skogholm, K; Bueters, T; Eriksson, AB; Oerther, S; Lund, PE; Venyike, E; Nystrom, JE; Besidski, Y | |
| Institution | AstraZeneca | |
Calculated Properties
| Heavy Atom Count | 31 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| logP | 3.82 | Computed by ADMETlab3.0 |
| logS | -5.14 | Computed by ADMETlab3.0 |
| logD | 3.41 | Computed by ADMETlab3.0 |
| pKa_acidic | 9.13 | Computed by ADMETlab3.0 |
| pKa_basic | 4.58 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.00 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 83.72 | Computed by ADMETlab3.0 |
| T1/2 | 1.10 | Computed by ADMETlab3.0 |