ECONAZOLE NITRATE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII H438WYN10E
EPA CompTox DTXSID6025226

Structure

InChI Key DDXORDQKGIZAME-UHFFFAOYSA-N
Smiles Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
InChI
InChI=1S/C18H15Cl3N2O.HNO3/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;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16Cl3N3O4
Molecular Weight 444.7
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

Mechanism of Action Action Reference
Cytochrome P450 51 inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 127.45-146.46
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 127.45-146.46

Cross References

Resources Reference
ChEBI 4754
ChEMBL CHEMBL1201049
FDA SRS H438WYN10E
Guide to Pharmacology 2446
KEGG C08069
PubChem 68589
SureChEMBL SCHEMBL36213
ZINC ZINC00643055
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