KETOTIFEN

Search structure
Synonyms:
Status: Approved (1999)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: R06AX17
UNII: X49220T18G

Structure
InChI Key ZCVMWBYGMWKGHF-UHFFFAOYSA-N
Smile 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
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 20.31
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Primary Target
H1 receptor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 4.639
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- 1009 - 141 55
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- 2187 - 1832 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- 1963 - 436 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- 1-2300 0.3162-0.3162 0.138-0.1585 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- 1141 - 29-31.62 -
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 738400 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Rhinitis, Allergic, Perennial 3 D012221 ClinicalTrials
Dyspepsia 3 D004415 ClinicalTrials
Peripheral Nervous System Diseases 3 D010523 ClinicalTrials
Conjunctivitis, Allergic 3 D003233 ClinicalTrials
Severe Acute Respiratory Syndrome 3 D045169 ClinicalTrials
Fibromyalgia 3 D005356 ClinicalTrials
Contracture 2 D003286 ClinicalTrials
Peanut Hypersensitivity 2 D021183 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 34580-13-7
ChEBI 92511
ChEMBL CHEMBL534
DrugBank DB00920
DrugCentral 1530
EPA CompTox DTXSID7023190
FDA SRS X49220T18G
Human Metabolome Database HMDB15056
Guide to Pharmacology 7206
PharmGKB PA450152
PubChem 3827
SureChEMBL SCHEMBL4436
ZINC ZINC000000004351
CONTENTS