QUININE SULFATE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII KF7Z0E0Q2B
EPA CompTox DTXSID0048979
Parent Compound: QUININE

Structure

InChI Key ZHNFLHYOFXQIOW-LPYZJUEESA-N
Smiles C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O
InChI
InChI=1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14-,19-,20+;;;/m00.../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H54N4O10S
Molecular Weight 782.96
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

Mechanism of Action Action Reference
Ferriprotoporphyrin IX inhibitor INHIBITOR PubMed DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase
- - - - 0
Enzyme
- - - - 0
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 92.08-99.87
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 92.08-99.87
Homo sapiens
- - - - 0-8
Plasmodium falciparum
- 0.03-316.23 - - -
Plasmodium falciparum 3D7
- 150 - - -
Plasmodium falciparum 7G8
- 0.04-199.53 - - -
Plasmodium falciparum D10
- 0.02-79.43 - - -
Plasmodium falciparum HB3
- 0.04-158.49 - - -
Plasmodium falciparum K1
- 120 - - -

Cross References

Resources Reference
ChEBI 52251
ChEMBL CHEMBL2359966
FDA SRS KF7Z0E0Q2B
PubChem 16211610
SureChEMBL SCHEMBL231376
ZINC ZINC03831404
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