Basic Information
| VGSC-DB ID | NA4758 | |
|---|---|---|
| PubChem CID | 127046803 | |
| IUPAC Name | 1-[2-[5-fluoro-1-(4-fluorophenyl)indazol-3-yl]oxyethyl]imidazolidin-2-one | |
| Molecular Formula | C18H16F2N4O2 |
|
| Molecular Weight | 358.3g/mol | |
| IC50/EC50* (nM) | 3800 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | O=C1NCCN1CCOc1nn(-c2ccc(F)cc2)c2ccc(F)cc12 | |
| Category | Small molecules | |
| InChI | InChI=1S/C18H16F2N4O2/c19-12-1-4-14(5-2-12)24-16-6-3-13(20)11-15(16)17(22-24)26-10-9-23-8-7-21-18(23)25/h1-6,11H,7-10H2,(H,21,25) | |
| InChI Key | XFZQCFOFMUMDFX-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 | 26 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| logP | 3.1 | Computed by ADMETlab2.0 |
| logS | -4.81 | Computed by ADMETlab2.0 |
| logD | 3.23 | Computed by ADMETlab2.0 |