Synonyms
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key FFAVTICKABAMSV-UHFFFAOYSA-N
Smiles Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
InChI
InChI=1S/C15H11ClN2O/c16-10-1-6-13-14(7-8-17-15(13)9-10)18-11-2-4-12(19)5-3-11/h1-9,19H,(H,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H11ClN2O
Molecular Weight 270.71
AlogP 3.99
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 45.15
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 assessed as incorporation of [3H]hypoxanthine after 48 hr microdilution method Plasmodium falciparum K1 2300.0 nM
Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 assessed as incorporation of [3H]hypoxanthine after 48 hr microdilution method Plasmodium falciparum 3D7 1400.0 nM
Inhibition of heme polymerization in Plasmodium falciparum after 15 min by liquid scintillation counting analysis in presence of [14C]-hemin chloride Plasmodium falciparum 19000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL375673
PubChem 224178
SureChEMBL SCHEMBL2012878
ZINC ZINC00323854