Basic Information
| VGSC-DB ID | NA5921 | |
|---|---|---|
| PubChem CID | 3356 | |
| IUPAC Name | N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide | |
| Molecular Formula | C17H20F6N2O3 |
|
| Molecular Weight | 414.34g/mol | |
| IC50/EC50* (nM) | 244000 | |
| Target | Nav1.9 | |
| Binding Site | 8 | |
| Organism | Human | |
| UniProt Name | SCNBA_HUMAN | |
| UniProt ID | Q9UI33 | |
| SMILES | O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F | |
| Category | Small molecules | |
| InChI | InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) | |
| InChI Key | DJBNUMBKLMJRSA-UHFFFAOYSA-N | |
| Article DOI | 10.1371/journal.pone.0161450 | |
| PMID | 27556810 | |
| Authors | Lin Z, Santos S, Padilla K, Printzenhoff D, Castle NA | |
| Institution | Pfizer Inc. | |
Calculated Properties
| Heavy Atom Count | 28 | Computed by RDKit |
|---|---|---|
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| logP | 3.19 | Computed by ADMETlab2.0 |
| logS | -4.41 | Computed by ADMETlab2.0 |
| logD | 3.4 | Computed by ADMETlab2.0 |