DEQUALINIUM CHLORIDE

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Synonyms
Status
Molecule Category Salt-form
UNII XYS8INN1I6
EPA CompTox DTXSID3045144

Structure

InChI Key LTNZEXKYNRNOGT-UHFFFAOYSA-N
Smiles Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-]
InChI
InChI=1S/C30H38N4.2ClH/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;;/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;2*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H40Cl2N4
Molecular Weight 527.58
AlogP 6.17
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 59.8
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Calcium-activated potassium channel
- 650-900 180 140-221 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 111.42-158.8
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 111.42-158.8
Plasmodium falciparum
- 0.01-501.19 - - -
Plasmodium falciparum 7G8
- 0.09-79.43 - - -
Plasmodium falciparum D10
- 0.1-100 - - -
Plasmodium falciparum HB3
- 0.1-100 - - -
Rattus norvegicus
- 490-900 180 140-221 -

Cross References

Resources Reference
ChEBI 31466
ChEMBL CHEMBL121663
FDA SRS XYS8INN1I6
PubChem 10649
SureChEMBL SCHEMBL34043
CONTENTS