Basic Information
| VGSC-DB ID | NA0013 | |
|---|---|---|
| PubChem CID | 2351 | |
| IUPAC Name | N-benzyl-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline | |
| Molecular Formula | C24H34N2O |
|
| Molecular Weight | 366.5g/mol | |
| IC50/EC50* (nM) | 3700 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3 | |
| InChI Key | UIEATEWHFDRYRU-UHFFFAOYSA-N | |
| Article DOI | 10.1093/cvr/cvr044 | |
| PMID | 21300721 | |
| Authors | Mirams, GR; Cui, Y; Sher, A; Fink, M; Cooper, J; Heath, BM; McMahon, NC; Gavaghan, DJ; Noble, D | |
| Institution | University of Oxford | |
Calculated Properties
| Heavy Atom Count | 27 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 0 | Computed by RDKit |
| Rotatable Bond Count | 10 | Computed by RDKit |
| logP | 4.92 | Computed by ADMETlab2.0 |
| logS | -3.5 | Computed by ADMETlab2.0 |
| logD | 4.32 | Computed by ADMETlab2.0 |