CHLOROQUINE-PYROLIDINYL

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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 FGEYLHAWJDNMTO-UHFFFAOYSA-N
Smiles CC(CCCN1CCCC1)Nc2ccnc3cc(Cl)ccc23
InChI
InChI=1S/C18H24ClN3/c1-14(5-4-12-22-10-2-3-11-22)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14H,2-5,10-12H2,1H3,(H,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H24ClN3
Molecular Weight 317.86
AlogP 4.11
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 28.16
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Plasmodium falciparum
- 44000 - - -
Plasmodium falciparum 3D7
- 19 - - -
Plasmodium falciparum K1
- 90 - - -

Cross References

Resources Reference
ChEMBL CHEMBL448594
PubChem 220624
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