LUMEFANTRINE

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Synonyms
Status
Molecule Category Free-form
UNII ZUV4B00D9P
EPA CompTox DTXSID3046663

Structure

InChI Key DYLGFOYVTXJFJP-MYYYXRDXSA-N
Smiles CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1
InChI
InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H32Cl3NO
Molecular Weight 528.95
AlogP 9.15
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 23.47
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Ferriprotoporphyrin IX inhibitor INHIBITOR DailyMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 377 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 377 - - -
Plasmodium falciparum
0.45 0.19-173 - - -
Plasmodium falciparum 3D7
- 12 - - -
Plasmodium falciparum D10
- 12 - - -
Plasmodium falciparum Dd2
- 30 - - -
Plasmodium falciparum HB3
- 1.41-8 - - -
Plasmodium falciparum K1
- 0.31 - - -
Plasmodium falciparum VS/1
- 24-53 - - -
Plasmodium vivax
- 14.6-37.6 - - -

Cross References

Resources Reference
ChEBI 156095
ChEMBL CHEMBL38827
DrugBank DB06708
DrugCentral 1617
FDA SRS ZUV4B00D9P
Human Metabolome Database HMDB0015653
Guide to Pharmacology 9969
PharmGKB PA165111722
PubChem 6437380
SureChEMBL SCHEMBL127331
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