Basic Information
| VGSC-DB ID | NA0385 | |
|---|---|---|
| PubChem CID | 11998204 | |
| IUPAC Name | 1'-pentylspiro[6H-cyclopenta[f][1,3]benzodioxole-7,3'-indole]-2',5-dione | |
| Molecular Formula | C22H21NO4 |
|
| Molecular Weight | 363.4g/mol | |
| IC50/EC50* (nM) | 3340 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | CCCCCN1C(=O)C2(CC(=O)c3cc4c(cc32)OCO4)c2ccccc21 | |
| Category | Small molecules | |
| InChI | InChI=1S/C22H21NO4/c1-2-3-6-9-23-17-8-5-4-7-15(17)22(21(23)25)12-18(24)14-10-19-20(11-16(14)22)27-13-26-19/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3 | |
| InChI Key | UGTQLKHEIQMVBY-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2011.04.088 | |
| PMID | 21570288 | |
| Authors | Chowdhury, S; Chafeev, M; Liu, S; Sun, J; Raina, V; Chui, R; Young, W; Kwan, R; Fu, J; Cadieux, JA | |
| Institution | Xenon Pharmaceuticals Inc | |
Calculated Properties
| Heavy Atom Count | 27 | Computed by RDKit |
|---|---|---|
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 0 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| logP | 4.45 | Computed by ADMETlab2.0 |
| logS | -5.96 | Computed by ADMETlab2.0 |
| logD | 3.88 | Computed by ADMETlab2.0 |