Isofebrifugine
AlkaPlorer ID: AK025020
Synonym: '', 'Isofebrifugine'
IUPAC Name: 3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]quinazolin-4-one
Structure
SMILES: O=C1C2=CC=CC=C2N=CN1CC1(O)C[C@@H]2NCCC[C@@H]2O1
InChI: InChI=1S/C16H19N3O3/c20-15-11-4-1-2-5-12(11)18-10-19(15)9-16(21)8-13-14(22-16)6-3-7-17-13/h1-2,4-5,10,13-14,17,21H,3,6-9H2/t13-,14-,16?/m0/s1
InChIKey: YLYLCQRQSRDSQR-ADTLFGHVSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Hydrangea febrifuga | Hydrangea | Hydrangeaceae | Cornales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 301.34600000000006
TPSA？: 76.38000000000001
MolLogP？: 0.6259999999999994
Number of H-Donors: 2
Number of H-Acceptors: 6
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mus musculus | FM3A | EC50 | 180.0 | nM | 10.1021/jm010448q |
| Mus musculus | FM3A | EC50 | 180.0 | nM | 10.1021/jm0302086 |
| Mus musculus | FM3A | EC50 | 180.0 | nM | 10.1021/jm990131e |
| Mus musculus | FM3A | Selectivity | 53.0 | None | 10.1021/jm010448q |
| Mus musculus | Mus musculus | Activity | 30.0 | % | 10.1021/np970433o |
| Mus musculus | Mus musculus | ED90 | 5.0 | uM kg-1 | 10.1021/jm990131e |
| Plasmodium berghei | Plasmodium berghei | ED50 | 79.0 | mg.kg-1 | 10.1021/jm0302086 |
| Plasmodium berghei | Plasmodium berghei | ED50 | 211.0 | umol.kg-1 | 10.1021/jm010448q |
| Plasmodium berghei | Plasmodium berghei | ED90 | 267.0 | uM kg-1 | 10.1021/jm010448q |
| Plasmodium berghei | Plasmodium berghei | Inhibition | 70.0 | % | 10.1021/jm0302086 |
| Plasmodium falciparum | Plasmodium falciparum | EC50 | 1.8 | nM | 10.1021/jm990131e |
| Plasmodium falciparum | Plasmodium falciparum | EC50 | 3.4 | nM | 10.1021/jm0302086 |
| Plasmodium falciparum | Plasmodium falciparum | EC50 | 3.4 | nM | 10.1021/jm990131e |
| None | Molecular identity unknown | Activity | 22.0 | % | 10.1021/np970433o |
| None | NON-PROTEIN TARGET | Ratio | 53.0 | None | 10.1021/jm0302086 |
| None | NON-PROTEIN TARGET | Selectivity | 53.0 | None | 10.1021/jm990131e |
| None | NON-PROTEIN TARGET | Selectivity | 100.0 | None | 10.1021/jm990131e |
| None | Unchecked | EC50 | 3.4 | nM | 10.1021/jm010448q |