Basic Information
| VGSC-DB ID | NA0534 | |
|---|---|---|
| PubChem CID | 24857857 | |
| IUPAC Name | [5-(4-chlorophenyl)furan-2-yl]-piperazin-1-ylmethanone | |
| Molecular Formula | C15H15ClN2O2 |
|
| Molecular Weight | 290.74g/mol | |
| IC50/EC50* (nM) | 280 | |
| Target | Nav1.8 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCNAA_HUMAN | |
| UniProt ID | Q9Y5Y9 | |
| SMILES | O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCNCC1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C15H15ClN2O2/c16-12-3-1-11(2-4-12)13-5-6-14(20-13)15(19)18-9-7-17-8-10-18/h1-6,17H,7-10H2 | |
| InChI Key | FSVUGYFGMKVKHY-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmc.2008.05.003 | |
| PMID | 18501613 | |
| Authors | Drizin, I; Gregg, RJ; Scanio, MJ; Shi, L; Gross, MF; Atkinson, RN; Thomas, JB; Johnson, MS; Carroll, WA; Marron, BE; Chapman, ML; Liu, D; Krambis, MJ; Shieh, CC; Zhang, X; Hernandez, G; Gauvin, DM; Mikusa, JP; Zhu, CZ; Joshi, S; Honore, P; Marsh, KC; Roeloffs, R; Werness, S; Krafte, DS; Jarvis, MF; Faltynek, CR; Kort, ME | |
| Institution | Abbott Laboratories | |
Calculated Properties
| Heavy Atom Count | 20 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| logP | 2.4 | Computed by ADMETlab2.0 |
| logS | -3.13 | Computed by ADMETlab2.0 |
| logD | 2.81 | Computed by ADMETlab2.0 |