TRETAZICAR

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Synonyms
Status
Molecule Category Free-form
UNII 7865D5D01M
EPA CompTox DTXSID00176335

Structure

InChI Key WOCXQMCIOTUMJV-UHFFFAOYSA-N
Smiles NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI
InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8N4O5
Molecular Weight 252.19
AlogP 0.42
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 132.38
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 18.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme
- 890 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- 30-310 - - -
Escherichia coli
- 890 - - -
Homo sapiens
- 1.792-760 - - -
Mus musculus
- 98-98 - - -
Trypanosoma brucei
540 - - - -
Trypanosoma cruzi
- 570 - - -

Cross References

Resources Reference
ChEMBL CHEMBL23330
DrugBank DB04253
FDA SRS 7865D5D01M
PDB CB1
PubChem 89105
SureChEMBL SCHEMBL366755
ZINC ZINC000004475105
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