Febrifugine
AlkaPlorer ID: AK026228
Synonym: '', 'Febrifugine'
IUPAC Name: 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
Structure
SMILES: O=C(C[C@H]1NCCC[C@@H]1O)CN1C=NC2=CC=CC=C2C1=O
InChI: InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m1/s1
InChIKey: FWVHWDSCPKXMDB-CABCVRRESA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 301.34600000000006
TPSA？: 84.22
MolLogP？: 0.4685999999999995
Number of H-Donors: 2
Number of H-Acceptors: 6
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Plasmodium berghei | Plasmodium berghei | ED50 | 2.3 | mg.kg-1 | 10.1021/acs.jmedchem.5b01485 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 2.5 | nM | 10.1021/acs.jmedchem.5b01485 |
| Plasmodium falciparum (isolate 3D7) | Proline--tRNA ligase | EC50 | 4.0 | nM | 10.1016/j.ejmech.2020.113016 |
| None | ADMET | Ratio IC50 | 3.0 | None | 10.1021/acs.jmedchem.5b01485 |