TRIOXSALEN

Search structure
Trade Names:
Synonyms:
Status: Approved (1964)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: Y6UY8OV51T

Structure
InChI Key FMHHVULEAZTJMA-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR DNA inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 0.7301
Enzyme Oxidoreductase
- 831 - - -
Enzyme Transferase
- - - - 14.8
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -38.76--4.8
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- 2356 - 1234 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- 1312 - 737 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 103.1

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 3902-71-4
ChEBI 28329
ChEMBL CHEMBL1475
DrugBank DB04571
DrugCentral 2759
EPA CompTox DTXSID3023716
FDA SRS Y6UY8OV51T
Human Metabolome Database HMDB15575
KEGG C09314
PubChem 5585
SureChEMBL SCHEMBL1252
ZINC ZINC000000002226
CONTENTS