THIABENDAZOLE

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Trade Names
Synonyms
Status
Molecule Category Free-form
UNII N1Q45E87DT
EPA CompTox DTXSID0021337

Structure

InChI Key WJCNZQLZVWNLKY-UHFFFAOYSA-N
Smiles c1ccc2[nH]c(-c3cscn3)nc2c1
InChI
InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H7N3S
Molecular Weight 201.25
AlogP 2.69
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 41.57
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 14.0

Pharmacology

Mechanism of Action Action Reference
Tubulin inhibitor INHIBITOR ISBN ISBN PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MG clan Metallo protease M24A subfamily
- 472 - - 28-32
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 76.75-94.36
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- - - - 55
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 76.75-94.36
Escherichia coli
- 470-472 - 400 86.3
Homo sapiens
- - - - 28-55
Human immunodeficiency virus 1
352 - - - -
Leptosphaeria maculans
- - - - 16-100
Sclerotinia sclerotiorum
- - - - 86-93
Staphylococcus aureus
- - - - 28

Environmental Exposure

Environmental Exposure Map
Countries
USA

Cross References

Resources Reference
ChEBI 45979
ChEMBL CHEMBL625
DrugBank DB00730
DrugCentral 2621
FDA SRS N1Q45E87DT
Human Metabolome Database HMDB0014868
Guide to Pharmacology 7304
KEGG C07131
PDB TMG
PharmGKB PA164746466
PubChem 5430
SureChEMBL SCHEMBL19842
ZINC ZINC000000073711
CONTENTS