QUININE HYDROCHLORIDE

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Synonyms
Status
Molecule Category Salt-form
UNII 7CS0WNO31M
EPA CompTox DTXSID7044213
Parent Compound: QUININE

Structure

InChI Key LBSFSRMTJJPTCW-DSXUQNDKSA-N
Smiles C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.Cl
InChI
InChI=1S/C20H24N2O2.ClH/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H/t13-,14-,19-,20+;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H25ClN2O2
Molecular Weight 360.89
AlogP 3.17
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 45.59
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 15.78-24.7
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Electrophorus electricus
- - - - 15.78
Equus caballus
- - - - 24.7
Plasmodium falciparum
- 5.9-652 - - -

Cross References

Resources Reference
ChEMBL CHEMBL588046
FDA SRS 7CS0WNO31M
PubChem 16211283
SureChEMBL SCHEMBL184367
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