NAV

Tipelukast

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

Identification

Generic Name
Tipelukast
DrugBank Accession Number
DB12435
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 530.68
Monoisotopic: 530.233824738
Chemical Formula
C29H38O7S
Synonyms
  • Tipelukast
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
1-hydroxy-4-unsubstituted benzenoid / Acetophenone / Alkyl aryl ether / Alkyl-phenylketone / Alkylarylthioether / Aromatic homomonocyclic compound / Aryl alkyl ketone / Aryl thioether / Benzenoid / Benzoyl
show 16 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
08379P260O
CAS number
125961-82-2
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

References

General References
Not Available
PubChem Compound
9893228
PubChem Substance
347828677
ChemSpider
8068898
ChEMBL
CHEMBL2104988
ZINC
ZINC000003796820

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentFatty Liver, Non-alcoholic Fatty Liver Disease, NAFLD / High Cholesterol / Hypertriglyceridemias / Non-Alcoholic Steatohepatitis (NASH)1
2CompletedTreatmentIdiopathic 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/MSsplash10-03yv-8120390000-a04798f9f43fe45a226d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-1263900000-629d6acefd0326afe2f7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0170-2270920000-2a2ea49662e6742e7c7c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ldl-1392510000-6eebb877be176ee4f832
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00o9-5290510000-933778fd3b8c06c24642
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-4391300000-d1f4010bd661c19dd70e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-216.23726
predicted
DeepCCS 1.0 (2019)
[M+H]+218.59526
predicted
DeepCCS 1.0 (2019)
[M+Na]+225.87161
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:23 / Updated at February 21, 2021 18:53