KETOTIFEN

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Synonyms
Status
Molecule Category Free-form
ATC R06AX17 S01GX08
UNII X49220T18G
EPA CompTox DTXSID7023190

Structure

InChI Key ZCVMWBYGMWKGHF-UHFFFAOYSA-N
Smiles CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChI
InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H19NOS
Molecular Weight 309.43
AlogP 4.01
Hydrogen Bond Acceptor 3.0
Polar Surface Area 20.31
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- - - - 55
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- 1 0.3162-0.3162 0.1585-0.31 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - 15.85-199.53 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 1.6-6.4 0.3162-0.3162 0.31 6.5-82
Homo sapiens
- 1 - 0.1585-199.53 0-100
Mus musculus
- - - - 3-119
Rattus norvegicus
- - - - 14.8-92.4

Related Entries

Cross References

Resources Reference
ChEBI 92511
ChEMBL CHEMBL534
DrugBank DB00920
DrugCentral 1530
FDA SRS X49220T18G
Human Metabolome Database HMDB0015056
Guide to Pharmacology 7206
PharmGKB PA450152
PubChem 3827
SureChEMBL SCHEMBL4436
ZINC ZINC000000004351
CONTENTS