Basic Information
| VGSC-DB ID | NA0025 | |
|---|---|---|
| PubChem CID | 3821 | |
| IUPAC Name | 2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one | |
| Molecular Formula | C13H16ClNO |
|
| Molecular Weight | 237.72g/mol | |
| IC50/EC50* (nM) | 2300000 | |
| Target | Nav1.4 | |
| Binding Site | 8 | |
| Organism | Human | |
| UniProt Name | SCN4A_HUMAN | |
| UniProt ID | P35499 | |
| SMILES | CNC1(c2ccccc2Cl)CCCCC1=O | |
| Category | Small molecules | |
| InChI | InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 | |
| InChI Key | YQEZLKZALYSWHR-UHFFFAOYSA-N | |
| Article DOI | 10.1021/jm020546r | |
| PMID | 12773053 | |
| Authors | Choudhury-Mukherjee, I; Schenck, HA; Cechova, S; Pajewski, TN; Kapur, J; Ellena, J; Cafiso, DS; Brown, ML | |
| Institution | University of Virginia | |
Calculated Properties
| Heavy Atom Count | 16 | Computed by RDKit |
|---|---|---|
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 2 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| logP | 2.52 | Computed by ADMETlab2.0 |
| logS | -1.86 | Computed by ADMETlab2.0 |
| logD | 2.07 | Computed by ADMETlab2.0 |