Tipelukast

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Tipelukast
Accession Number
DB12435
Type
Small Molecule
Groups
Investigational
Description

Tipelukast is under investigation for the treatment of IPF and Idiopathic pulmonary fibrosis.

Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
08379P260O
CAS number
125961-82-2
Weight
Average: 530.68
Monoisotopic: 530.233824738
Chemical Formula
C29H38O7S
InChI Key
KPWYNAGOBXLMSE-UHFFFAOYSA-N
InChI
InChI=1S/C29H38O7S/c1-5-9-23-25(14-12-22(20(4)31)29(23)36-16-7-11-27(32)33)35-17-8-18-37-26-15-13-21(19(3)30)28(34)24(26)10-6-2/h12-15,34H,5-11,16-18H2,1-4H3,(H,32,33)
IUPAC Name
4-(6-acetyl-3-{3-[(4-acetyl-3-hydroxy-2-propylphenyl)sulfanyl]propoxy}-2-propylphenoxy)butanoic acid
SMILES
CCCC1=C(O)C(=CC=C1SCCCOC1=C(CCC)C(OCCCC(O)=O)=C(C=C1)C(C)=O)C(C)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
9893228
PubChem Substance
347828677
ChemSpider
8068898
ChEMBL
CHEMBL2104988

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentHigh Cholesterol / Hypertriglyceridemias / Non-Alcoholic Fatty Liver Disease (NAFLD) / Non-Alcoholic Steatohepatitis1
2RecruitingTreatmentIdiopathic Pulmonary Fibrosis (IPF) / IPF1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000419 mg/mLALOGPS
logP5.09ALOGPS
logP6.31ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)3.77ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.13 Å2ChemAxon
Rotatable Bond Count17ChemAxon
Refractivity147.56 m3·mol-1ChemAxon
Polarizability59.79 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Alkyl-phenylketones
Alternative Parents
Acetophenones / Phenylpropanes / Aryl alkyl ketones / Benzoyl derivatives / Phenol ethers / Phenoxy compounds / Thiophenol ethers / Alkyl aryl ethers / Alkylarylthioethers / 1-hydroxy-4-unsubstituted benzenoids
show 6 more
Substituents
Alkyl-phenylketone / Acetophenone / Phenylpropane / Phenoxy compound / Aryl thioether / Aryl alkyl ketone / Thiophenol ether / Benzoyl / Phenol ether / 1-hydroxy-4-unsubstituted benzenoid
show 16 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:23 / Updated on June 04, 2019 07:38