ECONAZOLE

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Synonyms
Status
Molecule Category Free-form
ATC D01AC03 G01AF05
UNII 6Z1Y2V4A7M
EPA CompTox DTXSID2029872

Structure

InChI Key LEZWWPYKPKIXLL-UHFFFAOYSA-N
Smiles Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChI
InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H15Cl3N2O
Molecular Weight 381.69
AlogP 5.8
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 27.05
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 17 Cytochrome P450 family 17A Cytochrome P450 17A1
- - - 325 -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 430-430.53 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 51 Cytochrome P450 family 51A Cytochrome P450 51A1
- 50 200 - -
Enzyme Cytochrome P450
- 430-430.53 200 325 -
Enzyme Oxidoreductase
- - - - 70
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 50-430 - 325 70
Mycobacterium smegmatis
- - 880 - -
Mycobacterium tuberculosis
- - 200 - -
Mycobacterium tuberculosis H37Rv
- - 73 - -

Related Entries

Cross References

Resources Reference
ChEBI 82873
ChEMBL CHEMBL808
DrugBank DB01127
DrugCentral 983
FDA SRS 6Z1Y2V4A7M
Human Metabolome Database HMDB0015259
Guide to Pharmacology 2446
KEGG C08068
PharmGKB PA164746010
PubChem 3198
SureChEMBL SCHEMBL34498
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