TRICLABENDAZOLE

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Trade Names
Synonyms
Status
Molecule Category UNKNOWN
ATC P02BX04
UNII 4784C8E03O
EPA CompTox DTXSID7043952

Structure

InChI Key NQPDXQQQCQDHHW-UHFFFAOYSA-N
Smiles CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1
InChI
InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H9Cl3N2OS
Molecular Weight 359.67
AlogP 6.04
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 37.91
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 21.0
Assay Description Organism Bioactivity Reference
PUBCHEM_BIOASSAY: A counter screen for small molecule inhibitors of the PhoP region in Salmonella Typhimurium (2) using purified and synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1863, AID1874, AID1981, AID2253, AID2401, AID2640, AID2816, AID449741, AID449742, AID463175, AID463176] None 150.0 nM
PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of the PhoP region in Salmonella typhi (2) using purified and synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1850, AID1864, AID1985, AID2252, AID2384, AID2612, AID2811] None 150.0 nM
Antibacterial activity against Staphylococcus aureus MRSA ATCC 43300 (CO-ADD:GP_020); MIC in CAMBH media, using NBS plates, by OD(600) Staphylococcus aureus subsp. aureus 7.06 %
Antibacterial activity against Escherichia coli ATCC 25922 (CO-ADD:GN_001); MIC in CAMBH media using NBS plates, by OD(600) Escherichia coli -5.3 %
Antibacterial activity against Klebsiella pneumoniae MDR ATCC 70063 (CO-ADD:GN_003); MIC in CAMBH media using NBS plates, by OD(600) Klebsiella pneumoniae -0.37 %
Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 (CO-ADD:GN_042); MIC in CAMBH media using NBS plates, by OD(600) Pseudomonas aeruginosa 14.05 %
Antibacterial activity against Acinetobacter baumannii ATCC 19606 (CO-ADD:GN_034); MIC in CAMBH media using NBS plates, by OD600 Acinetobacter baumannii 14.42 %
Antifungal activity against Candida albicans ATCC 90028 (CO-ADD:FG_001); MIC in YNB media using NBS plates, by OD630 Candida albicans 7.82 %
Antifungal activity against Cryptococcus neoformans H99 ATCC 208821 (CO-ADD:FG_002); MIC in YNB media using NBS plates, by Resazurin OD(600-570) Cryptococcus neoformans -2.96 %
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 -0.51 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -26.11 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 20.44 %
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 0.08 % 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 1.38 % 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 1.38 % 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 0.08 %

Cross References

Resources Reference
ChEBI 94759
ChEMBL CHEMBL1086440
DrugBank DB12245
DrugCentral 2734
FDA SRS 4784C8E03O
PubChem 50248
SureChEMBL SCHEMBL165712
ZINC ZINC000001444556
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