NITAZOXANIDE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC P01AX11
UNII SOA12P041N
EPA CompTox DTXSID5033757

Structure

InChI Key YQNQNVDNTFHQSW-UHFFFAOYSA-N
Smiles CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChI
InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9N3O5S
Molecular Weight 307.29
AlogP 2.23
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 111.43
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Mechanism of Action Action Reference
Pyruvate:ferredoxin oxidoreductase inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor
- - - - 54.6
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Entamoeba histolytica
- 504 - - -
Escherichia coli
- - - - 22-35
Giardia intestinalis
- 15-21 - 300 31
Helicobacter pylori
- - - - 54
Hepatitis B virus
120-590 120 - - -
Hepatitis C virus subtype 1a
130-330 - - - -
Hepatitis C virus subtype 1b
160-210 - - - -
Homo sapiens
- - - - -3.3-54.6
Trichomonas vaginalis
- 68-79.43 - - -

Cross References

Resources Reference
ChEBI 94807
ChEMBL CHEMBL1401
DrugBank DB00507
DrugCentral 1943
FDA SRS SOA12P041N
Human Metabolome Database HMDB0014649
PDB NTI
PharmGKB PA164754874
PubChem 41684
SureChEMBL SCHEMBL40981
ZINC ZINC000003956788
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