EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:50730 - montelukast
| Formula | C35H36ClNO3S |
| Net Charge | 0 |
| Average Mass | 586.197 |
| Monoisotopic Mass | 585.21044 |
| SMILES | CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 |
| 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 |
| Wikipedia |
|---|
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Role: | leukotriene antagonist A drug designed to prevent leukotriene synthesis or activity by blocking binding at the receptor level. |
| Applications: | anti-asthmatic drug A drug used to treat asthma. 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. leukotriene antagonist A drug designed to prevent leukotriene synthesis or activity by blocking binding at the receptor level. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 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 Relation(s) |
| 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 | Source |
|---|---|
| Montelukast | KEGG COMPOUND |
| (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 | PDBeChem |
| Registry Numbers | Sources |
|---|---|
| Beilstein:7896575 | Beilstein |
| CAS:158966-92-8 | KEGG COMPOUND |
| CAS:158966-92-8 | ChemIDplus |