Basic Information
| NavDB ID | NA1975 | |
|---|---|---|
| PubChem CID | 70689473 | |
| ChEMBL ID | CHEMBL2012277 | |
| IUPAC Name | 7-benzyl-4-(1-benzylpiperidin-4-yl)oxypyrrolo[2,3-d]pyrimidine | |
| Molecular Formula | C25H26N4O |
|
| Molecular Weight | 398.5 | |
| IC50/EC50* (nM) | 1100 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | c1ccc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)cc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C25H26N4O/c1-3-7-20(8-4-1)17-28-14-11-22(12-15-28)30-25-23-13-16-29(24(23)26-19-27-25)18-21-9-5-2-6-10-21/h1-10,13,16,19,22H,11-12,14-15,17-18H2 | |
| InChI Key | BAOSULLFFBZYSX-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2012.01.015 | |
| PMID | 22318156 | |
| Authors | Chakka, N; Bregman, H; Du, B; Nguyen, HN; Buchanan, JL; Feric, E; Ligutti, J; Liu, D; McDermott, JS; Zou, A; McDonough, SI; Dimauro, EF | |
| Institution | Amgen Inc | |
Calculated Properties
| Heavy Atom Count | 30 | Computed by RDKit |
|---|---|---|
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 0 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 4.65 | Computed by ADMETlab3.0 |
| logS | -4.54 | Computed by ADMETlab3.0 |
| logD | 4.04 | Computed by ADMETlab3.0 |
| pKa_acidic | 10.36 | Computed by ADMETlab3.0 |
| pKa_basic | 7.85 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.99 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 93.01 | Computed by ADMETlab3.0 |
| T1/2 | 0.35 | Computed by ADMETlab3.0 |