BENZNIDAZOLE

Search structure
Trade Names:
Synonyms:
Status: Approved (2017)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: P01CA02
UNII: YC42NRJ1ZD

Structure
InChI Key CULUWZNBISUWAS-UHFFFAOYSA-N
Smile 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 Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- 77800 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 98200 - - -
Enzyme Isomerase
- - - - 18

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Chagas Disease 4 D014355 ClinicalTrials

Related Entries

Scaffolds

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Injury, poisoning and procedural complications
28.57
Skin and subcutaneous tissue disorders
25.4
Immune system disorders
11.11
Musculoskeletal and connective tissue disorders
8.73
Gastrointestinal disorders
5.56
General disorders and administration site conditions
5.56
Nervous system disorders
3.97
Blood and lymphatic system disorders
2.38
Respiratory, thoracic and mediastinal disorders
2.38

Cross References

Resources Reference
CAS NUMBER 22994-85-0
ChEBI 133833
ChEMBL CHEMBL110
DrugBank DB11989
DrugCentral 322
EPA CompTox DTXSID9046570
FDA SRS YC42NRJ1ZD
PubChem 31593
SureChEMBL SCHEMBL22493029
ZINC ZINC000000056949
CONTENTS