TRIOXSALEN

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Trade Names
Synonyms
Status
Molecule Category UNKNOWN
UNII Y6UY8OV51T
EPA CompTox DTXSID3023716

Structure

InChI Key FMHHVULEAZTJMA-UHFFFAOYSA-N
Smiles Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChI
InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12O3
Molecular Weight 228.25
AlogP 3.46
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 43.35
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 17.0

Pharmacology

Mechanism of Action Action Reference
DNA inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 14
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 103
Assay Description Organism Bioactivity Reference
Photocytotoxicity against UV irradiated human LoVo cells after 24 hrs by MTT assay Homo sapiens 940.0 nM
Inhibition of NF-KB p50 subunit/DNA interaction after 20 mins by EMSA None 0.5 nM
DRUGMATRIX: Monoamine Oxidase MAO-A enzyme inhibition (substrate: Kynuramine) None 831.0 nM
DRUGMATRIX: Adenosine A2A radioligand binding (ligand: AB-MECA) None 737.0 nM
Inhibition of electric eel AChE at 2 mg/ml by Ellman's method Electrophorus electricus 14.28 %
Inhibition of horse BChE at 2 mg/ml by Ellman's method Equus caballus 2.42 %
Inhibition of soybean LOX using sodium linoleate as substrate at 100 uM by spectrophotometric analysis Glycine max 40.0 %
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 103.1 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 86.89 %
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 -4.74 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 14.8 %
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 0.22 % 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 0.22 %

Cross References

Resources Reference
ChEBI 28329
ChEMBL CHEMBL1475
DrugBank DB04571
DrugCentral 2759
FDA SRS Y6UY8OV51T
Human Metabolome Database HMDB0015575
KEGG C09314
PubChem 5585
SureChEMBL SCHEMBL1252
ZINC ZINC000000002226
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