BROXURIDINE

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Synonyms
Status
Molecule Category UNKNOWN
UNII G34N38R2N1
EPA CompTox DTXSID7033105

Structure

InChI Key WOVKYSAHUYNSMH-RRKCRQDMSA-N
Smiles O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br
InChI
InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11BrN2O5
Molecular Weight 307.1
AlogP -1.06
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 104.55
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 17.0
Assay Description Organism Bioactivity Reference
Antiviral activity against HSV1 CL101 infected in African green monkey Vero cells assessed as inhibition of plaque formation at 10 uM after 40 hrs relative to control Herpes simplex virus (type 1 / strain CL101) 99.6 %
Antimicrobial activity against Streptococcus faecium assessed as growth inhibition at 400 uM after 15 to 17 hrs by turbidity assay in presence of 7 uM deoxythymidine Enterococcus faecium 76.0 %
Antimicrobial activity against Streptococcus faecium assessed as growth inhibition at 400 uM after 15 to 17 hrs by turbidity assay in presence of 4.53 nM folic acid Enterococcus faecium 91.0 %
Competitive inhibition of HSV-1 pyrimidine deoxythymidine kinase using 2-[14C]deoxythymidine as substrate Human herpesvirus 1 200.0 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 13.07 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 33.22 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 17.23 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.12 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.37 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.12 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.37 %

Related Entries

Cross References

Resources Reference
ChEBI 472552
ChEMBL CHEMBL222280
DrugBank DB12028
DrugCentral 3042
FDA SRS G34N38R2N1
PDB U33
PubChem 6035
SureChEMBL SCHEMBL27755
ZINC ZINC000001081243
CONTENTS