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 |
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 |