Basic Information
| VGSC-DB ID | NA0012 | |
|---|---|---|
| PubChem CID | 2160 | |
| IUPAC Name | N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine | |
| Molecular Formula | C20H23N |
|
| Molecular Weight | 277.4g/mol | |
| IC50/EC50* (nM) | 7000 | |
| Target | Nav1.7 | |
| Binding Site | 8 | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | CN(C)CCC=C1c2ccccc2CCc2ccccc21 | |
| Category | Small molecules | |
| InChI | InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 | |
| InChI Key | KRMDCWKBEZIMAB-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 | 21 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 1 | Computed by RDKit |
| Hydrogen Bond Donor Count | 0 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| logP | 4.79 | Computed by ADMETlab2.0 |
| logS | -4.74 | Computed by ADMETlab2.0 |
| logD | 3.73 | Computed by ADMETlab2.0 |