MILTEFOSINE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC P01CX04
UNII 53EY29W7EC
EPA CompTox DTXSID7045942

Structure

InChI Key PQLXHQMOHUQAKB-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChI
InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H46NO4P
Molecular Weight 407.58
AlogP 5.68
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 20.0
Polar Surface Area 58.59
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A2
- - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- - - - 7.9
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- - - - 30.8
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 8.4
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 89.28-93.25
Unclassified protein
- - - - 65-79
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Candida albicans
- - - - 90
Candida albicans SC5314
- - - - 90
Cricetulus griseus
- - - - 89.28-93.25
Escherichia coli
- - - - 65-79
Homo sapiens
- - - - -20-56.31
Human immunodeficiency virus 1
10 - - - -
Leishmania amazonensis
440-750 - - - 100
Leishmania braziliensis
- 700-890 - - -
Leishmania donovani
270-910 0.27-990 - - 5-100
Leishmania infantum
600-800 500-800 - - 81.2-99.7
Leishmania orientalis
- - - - 4-24.9
Mus musculus
- - - - 87.5-94.6
Rattus norvegicus
- - - - 87

Related Entries

Cross References

Resources Reference
ChEBI 75283
ChEMBL CHEMBL125
DrugBank DB09031
DrugCentral 1810
FDA SRS 53EY29W7EC
KEGG D02494
PubChem 3599
SureChEMBL SCHEMBL26215
ZINC ZINC14087743
CONTENTS