Tipelukast
PubChem CID
9893228
Structure
Molecular Formula
Synonyms
- Tipelukast
- 125961-82-2
- MN-001
- KCA 757
- KCA-757
Molecular Weight
530.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2006-10-25
- Modify:2025-01-11
Description
Tipelukast is an aromatic ketone.
Tipelukast is under investigation for the treatment of IPF and Idiopathic pulmonary fibrosis.
TIPELUKAST is a small molecule drug with a maximum clinical trial phase of II (across all indications) and has 3 investigational indications.
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
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)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
KPWYNAGOBXLMSE-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCC1=C(C=CC(=C1OCCCC(=O)O)C(=O)C)OCCCSC2=C(C(=C(C=C2)C(=O)C)O)CCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C29H38O7S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
125961-82-2
- 4-(6-acetyl-3-(3-(4-acetyl-3-hydroxy-2-propylphenylthio)propoxy)-2-propylphenoxy)butyric acid
- KCA 757
- KCA-757
- KCA757
- MN 001
- MN-001
- MN001 cpd
- Tipelukast
- 125961-82-2
- MN-001
- KCA 757
- KCA-757
- MN-001 (Tipelukast)
- Tipelukast [USAN:INN]
- MN 001 (pharmaceutical)
- MN 001
- Tipelukast (USAN)
- UNII-08379P260O
- TIPELUKAST [INN]
- TIPELUKAST [USAN]
- TIPELUKAST [MART.]
- TIPELUKAST [WHO-DD]
- 08379P260O
- DTXSID00925325
- KCA 757;MN 001
- Butanoic acid, 4-[6-acetyl-3-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)thio]propoxy]-2-propylphenoxy]-
- TIPELUKAST (MART.)
- 4-(6-Acetyl-3-(3-((4-acetyl-3-hydroxy-2-propylphenyl)thio)propoxy)-2-propylphenoxy)butanoic acid
- 4-(6-Acetyl-3-(3-(4-acetyl-3-hydroxy-2-propylphenylthio)propoxy)-2-propylphenoxy)butyric acid
- 4-[6-Acetyl-3-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)sulfanyl]propoxy]-2-propylphenoxy]butanoic acid
- Butanoic acid, 4-(6-acetyl-3-(3-((4-acetyl-3-hydroxy-2-propylphenyl)thio)propoxy)-2-propylphenoxy)-
- KCA757
- tipelukastum
- 4-(6-Acetyl-3-(3-((4-acetyl-3-hydroxy-2-propylphenyl)sulfanyl)propoxy)-2-propylphenoxy)butanoic acid
- 4-(6-Acetyl-3-{3-[(4-acetyl-3-hydroxy-2-propylphenyl)sulfanyl]propoxy}-2-propylphenoxy)butanoic acid
- 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenylthio)propoxy]-2-propylphenoxy]butyric acid
- 4-[6-acetyl-3-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)thio]propoxy]-2-propylphenoxy]butanoic acid
- 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid
- MN001 cpd
- SCHEMBL154898
- CHEMBL2104988
- CHEBI:177735
- KPWYNAGOBXLMSE-UHFFFAOYSA-N
- DTXCID801354155
- BCP17000
- AKOS015914770
- CS-6822
- DB12435
- SB17439
- DA-58594
- HY-14938
- MS-29819
- NS00069211
- D06659
- G12830
- L001366
- Q27236352
- KCA-757; MN-001; KCA757; MN001; KCA 757; MN 001
- 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propyl-phenylthio)propoxy]-2-propylphenoxy]butyric acid
- 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulanylpropoxy]-2-propylphenoxy]butanoic acid
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
530.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
6.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
530.23382472 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
530.23382472 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
135 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
37
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
714
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Pharmaceuticals -> Listed in ZINC15
S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15 | DOI:10.5281/zenodo.3247749
Potential endocrine disrupting compound
S109 | PARCEDC | List of 7074 potential endocrine disrupting compounds (EDCs) by PARC T4.2 | DOI:10.5281/zenodo.10944198
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=KPWYNAGOBXLMSE-UHFFFAOYSA-N
- ChEBI
- DrugBankLICENSECreative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)https://www.drugbank.ca/legal/terms_of_useTipelukasthttps://www.drugbank.ca/drugs/DB12435
- Open TargetsLICENSEDatasets generated by the Open Targets Platform are freely available for download.https://platform-docs.opentargets.org/licence
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- ChemIDplusTipelukast [USAN:INN]https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0125961822ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxCompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking
- ClinicalTrials.govLICENSEThe ClinicalTrials.gov data carry an international copyright outside the United States and its Territories or Possessions. Some ClinicalTrials.gov data may be subject to the copyright of third parties; you should consult these entities for any additional terms of use.https://clinicaltrials.gov/ct2/about-site/terms-conditions#Use
- Drug Gene Interaction database (DGIdb)LICENSEThe data used in DGIdb is all open access and where possible made available as raw data dumps in the downloads section.http://www.dgidb.org/downloadsTIPELUKASThttps://www.dgidb.org/drugs/ncit:C74581
- Therapeutic Target Database (TTD)
- Japan Chemical Substance Dictionary (Nikkaji)
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.htmlTarget-based classification of drugshttp://www.genome.jp/kegg-bin/get_htext?br08310.keg
- Metabolomics Workbench
- NCI Thesaurus (NCIt)LICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuseNCI Thesaurushttps://ncit.nci.nih.gov
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/TipelukastNORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- Wikidatatipelukasthttps://www.wikidata.org/wiki/Q27236352
- Wikipedia25-Hydroxycholesterolhttps://en.wikipedia.org/wiki/25-HydroxycholesterolTipelukasthttps://en.wikipedia.org/wiki/Tipelukast
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html4-(6-acetyl-3-(3-(4-acetyl-3-hydroxy-2-propylphenylthio)propoxy)-2-propylphenoxy)butyric acidhttps://www.ncbi.nlm.nih.gov/mesh/67526359
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 404111643https://pubchem.ncbi.nlm.nih.gov/substance/404111643
- NCBI
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