DESETHYLCHLOROQUINE

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Synonyms
Molecule Category Free-form
UNII ZC9Z9XX2PD
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 MCYUUUTUAAGOOT-UHFFFAOYSA-N
Smiles CCNCCCC(C)Nc1ccnc2cc(Cl)ccc12
InChI
InChI=1S/C16H22ClN3/c1-3-18-9-4-5-12(2)20-15-8-10-19-16-11-13(17)6-7-14(15)16/h6-8,10-12,18H,3-5,9H2,1-2H3,(H,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H22ClN3
Molecular Weight 291.82
AlogP 3.46
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 36.95
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 20.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Plasmodium falciparum
- 45000 - - -
Plasmodium falciparum 3D7
- 19 - - -
Plasmodium falciparum K1
- 720 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1236
FDA SRS ZC9Z9XX2PD
PubChem 95478
SureChEMBL SCHEMBL12948893
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