TICRYNAFEN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII HC95205SY4
EPA CompTox DTXSID4023670

Structure

InChI Key AGHANLSBXUWXTB-UHFFFAOYSA-N
Smiles O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl
InChI
InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H8Cl2O4S
Molecular Weight 331.18
AlogP 3.75
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 63.6
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 20.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- - - - 35
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- - - - 28
Enzyme Transferase
- - - - 0
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 0-35

Cross References

Resources Reference
ChEBI 9590
ChEMBL CHEMBL267744
DrugBank DB04831
DrugCentral 2658
FDA SRS HC95205SY4
KEGG C11702
PubChem 38409
SureChEMBL SCHEMBL123608
ZINC ZINC000000002166
CONTENTS