BENZNIDAZOLE

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Free-form
ATC P01CA02
UNII YC42NRJ1ZD
EPA CompTox DTXSID9046570

Structure

InChI Key CULUWZNBISUWAS-UHFFFAOYSA-N
Smiles O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
InChI
InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12N4O3
Molecular Weight 260.25
AlogP 1.11
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 90.06
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
- - - - 18
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 17.38-76
Trypanosoma brucei
16 - - - -
Trypanosoma brucei brucei
- - - - 100
Trypanosoma cruzi
0.04-790 1.8-900 - - 6-100
Trypanosoma cruzi strain CL Brener
- 800-800 - - -

Cross References

Resources Reference
ChEBI 133833
ChEMBL CHEMBL110
DrugBank DB11989
DrugCentral 322
FDA SRS YC42NRJ1ZD
PubChem 31593
SureChEMBL SCHEMBL22493029
ZINC ZINC000000056949
CONTENTS