Basic Information
| VGSC-DB ID | NA0073 | |
|---|---|---|
| PubChem CID | 5411 | |
| IUPAC Name | 2-(dimethylamino)ethyl 4-(butylamino)benzoate | |
| Molecular Formula | C15H24N2O2 |
|
| Molecular Weight | 264.36g/mol | |
| IC50/EC50* (nM) | 320 | |
| 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/acs.jmedchem.6b00063 | |
| PMID | 27015369 | |
| Authors | Frost, JM; DeGoey, DA; Shi, L; Gum, RJ; Fricano, MM; Lundgaard, GL; El-Kouhen, OF; Hsieh, GC; Neelands, T; Matulenko, MA; Daanen, JF; Pai, M; Ghoreishi-Haack, N; Zhan, C; Zhang, XF; Kort, ME | |
| Institution | AbbVie | |
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 |