Synonyms
Status
Molecule Category Free-form
UNII HNE676755I
EPA CompTox DTXSID4040767

Structure

InChI Key SJQBHPJLLIJASD-UHFFFAOYSA-N
Smiles O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChI
InChI=1S/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H7Cl4NO2
Molecular Weight 351.02
AlogP 5.26
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 49.33
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Displacement of fluorescein-labeled moenomycin from transglycosylase assessed as inhibition of lipid II polymerization at 100 uM after 30 mins by fluorescence anisotropy binding assay None 90.0 %
Inhibition of transglycosylase assessed as inhibition of NBD- labelled lipid II polymerization at 100 uM None 0.0 %
DRUGMATRIX: Protein Serine/Threonine Kinase, ERK2 enzyme inhibition (substrate: Myelin Basic Protein) Escherichia coli 886.0 nM
DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid) Homo sapiens 666.0 nM
DRUGMATRIX: Cyclooxygenase COX-2 enzyme inhibition (substrate: Arachidonic acid) None 542.0 nM

Related Entries

Cross References

Resources Reference
ChEBI 188648
ChEMBL CHEMBL291338
FDA SRS HNE676755I
PubChem 14385
SureChEMBL SCHEMBL168748
ZINC ZINC000001081469