Basic Information
| VGSC-DB ID | NA4016 | |
|---|---|---|
| PubChem CID | 118714783 | |
| IUPAC Name | (7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-quinolin-7-ylmethanone | |
| Molecular Formula | C26H24N4O2 |
|
| Molecular Weight | 424.5g/mol | |
| IC50/EC50* (nM) | 124 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc4cccnc4c3)CC1)c1cccn1-2 | |
| Category | Small molecules | |
| InChI | InChI=1S/C26H24N4O2/c1-32-20-8-9-23-22(17-20)28-26(24-5-3-13-30(23)24)10-14-29(15-11-26)25(31)19-7-6-18-4-2-12-27-21(18)16-19/h2-9,12-13,16-17,28H,10-11,14-15H2,1H3 | |
| InChI Key | PAVJTIZKZGBFDO-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2014.09.038 | |
| PMID | 25288187 | |
| Authors | Yang, SW; Ho, GD; Tulshian, D; Bercovici, A; Tan, Z; Hanisak, J; Brumfield, S; Matasi, J; Sun, X; Sakwa, SA; Herr, RJ; Zhou, X; Bridal, T; Urban, M; Vivian, J; Rindgen, D; Sorota, S | |
| Institution | Merck Research Laboratory | |
Calculated Properties
| Heavy Atom Count | 32 | Computed by RDKit |
|---|---|---|
| Ring Count | 6 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| logP | 3.98 | Computed by ADMETlab2.0 |
| logS | -5.44 | Computed by ADMETlab2.0 |
| logD | 3.25 | Computed by ADMETlab2.0 |