KETOTIFEN FUMARATE

Search structure
Trade Names:
Synonyms:
Status: Approved (1999)
Entry Type: Small molecule
Molecule Category: Parent
UNII: HBD503WORO

Structure
InChI Key YNQQEYBLVYAWNX-WLHGVMLRSA-N
Smile CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChI
InChI=1S/C19H19NOS.C4H4O4/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;5-3(6)1-2-4(7)8/h2-5,8,11H,6-7,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H23NO5S
Molecular Weight 425.51
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

Action Mechanism of Action Reference
ANTAGONIST Histamine H1 receptor antagonist
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - -
Enzyme Transferase
- - - - 17.19
Enzyme
- - - -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -27.29-1.28
Ion channel Ligand-gated ion channel 5HT3 receptor
- - - 338.93 84.46
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor
- - - - 14.21
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- - - 1050.87 64.14
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- - - 1084.43 16.34
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - 1726.64 25.62
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- 1 - 1.13 26.21
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - 1753.07 108.94
Membrane receptor
- 1 - 1050.87 108.94
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- - - - 20.67
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 89.36

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Conjunctivitis, Allergic 3 D003233 ClinicalTrials
Rhinitis, Allergic, Perennial 3 D012221 ClinicalTrials
Chronic Pain 3 D059350 ClinicalTrials
Fractures, Bone 3 D050723 ClinicalTrials
Dermatitis 3 D003872 ClinicalTrials

Related Entries

MCS

Scaffolds

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Eye disorders
43.36
General disorders and administration site conditions
23.16
Injury, poisoning and procedural complications
7.99
Nervous system disorders
7.18
Skin and subcutaneous tissue disorders
6.58
Immune system disorders
3.38

Cross References

Resources Reference
ChEBI 31750
ChEMBL CHEMBL1633
EPA CompTox DTXSID30892970
FDA SRS HBD503WORO
Guide to Pharmacology 7206
KEGG D08105
PubChem 5282408
SureChEMBL SCHEMBL8809
ZINC ZINC00004351
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