Basic Information
| VGSC-DB ID | NA0075 | |
|---|---|---|
| PubChem CID | 5411 | |
| IUPAC Name | 2-(dimethylamino)ethyl 4-(butylamino)benzoate | |
| Molecular Formula | C15H24N2O2 |
|
| Molecular Weight | 264.36g/mol | |
| IC50/EC50* (nM) | 620 | |
| Target | Nav1.7 | |
| Binding Site | 8 | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | CCCCNc1ccc(C(=O)OCCN(C)C)cc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3 | |
| InChI Key | GKCBAIGFKIBETG-UHFFFAOYSA-N | |
| Article DOI | 10.1021/jm300623u | |
| PMID | 22770500 | |
| Authors | Macsari, I; Besidski, Y; Csjernyik, G; Nilsson, LI; Sandberg, L; Yngve, U; Ahlin, K; Bueters, T; Eriksson, AB; Lund, PE; Venyike, E; Oerther, S; Hygge Blakeman, K; Luo, L; Arvidsson, PI | |
| Institution | AstraZeneca | |
Calculated Properties
| Heavy Atom Count | 19 | Computed by RDKit |
|---|---|---|
| Ring Count | 1 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| logP | 3.49 | Computed by ADMETlab2.0 |
| logS | -3.44 | Computed by ADMETlab2.0 |
| logD | 2.9 | Computed by ADMETlab2.0 |