CHEBI:50730 - montelukast

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name montelukast
ChEBI ID CHEBI:50730
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:49756, CHEBI:6992
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Formula C35H36ClNO3S
Net Charge 0
Average Mass 586.18398
Monoisotopic Mass 585.210
InChI InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1
InChIKey UCHDWCPVSPXUMX-TZIWLTJVSA-N
SMILES CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC(O)=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): leukotriene antagonist
A drug designed to prevent leukotriene synthesis or activity by blocking binding at the receptor level.
Application(s): anti-arrhythmia drug
A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres.
anti-asthmatic drug
A drug used to treat asthma.
leukotriene antagonist
A drug designed to prevent leukotriene synthesis or activity by blocking binding at the receptor level.
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ChEBI Ontology
Outgoing montelukast (CHEBI:50730) has role anti-arrhythmia drug (CHEBI:38070)
montelukast (CHEBI:50730) has role anti-asthmatic drug (CHEBI:49167)
montelukast (CHEBI:50730) has role leukotriene antagonist (CHEBI:49159)
montelukast (CHEBI:50730) is a aliphatic sulfide (CHEBI:22327)
montelukast (CHEBI:50730) is a monocarboxylic acid (CHEBI:25384)
montelukast (CHEBI:50730) is a quinolines (CHEBI:26513)
montelukast (CHEBI:50730) is conjugate acid of montelukast(1−) (CHEBI:49165)
Incoming montelukast nitrile (CHEBI:48970) has functional parent montelukast (CHEBI:50730)
montelukast(1−) (CHEBI:49165) is conjugate base of montelukast (CHEBI:50730)
IUPAC Name
{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid
INN Source
montelukast ChEBI
Synonyms Sources
(R-(E))-1-(((1-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid ChemIDplus
1-[[[(1 R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl] phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropaneacetic acid Patent
Montelukast KEGG COMPOUND
MONTELUKAST PDBeChem
Manual Xrefs Databases
1836 DrugCentral
C07482 KEGG COMPOUND
D08229 KEGG DRUG
DB00471 DrugBank
EP1886997 Patent
Montelukast Wikipedia
MTK PDBeChem
View more database links
Registry Numbers Types Sources
158966-92-8 CAS Registry Number KEGG COMPOUND
158966-92-8 CAS Registry Number ChemIDplus
7896575 Beilstein Registry Number Beilstein
Last Modified
22 February 2017