MONTELUKAST SODIUM

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Trade Names:
Synonyms:
Status: Approved (1998)
Entry Type: Small molecule
Molecule Category: Salt
UNII: U1O3J18SFL
Parent Compound: MONTELUKAST

Structure
InChI Key LBFBRXGCXUHRJY-HKHDRNBDSA-M
Smile CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChI
InChI=1S/C35H36ClNO3S.Na/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);/q;+1/p-1/b15-10+;/t32-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H35ClNNaO3S
Molecular Weight 608.18
AlogP 8.95
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 70.42
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 41.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Cysteinyl leukotriene receptor 1 antagonist DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C8
- - - 11000 -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- - - 7400 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Leukotriene receptor
- 2-310 - - 50

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Bronchiolitis 3 D001988 ClinicalTrials
Pulmonary Disease, Chronic Obstructive 3 D029424 ClinicalTrials
Bronchiolitis Obliterans 2 D001989 ClinicalTrials
Neonatal Sepsis 1 D000071074 ClinicalTrials
Eosinophilic Esophagitis 1 D057765 ClinicalTrials
Rhinitis 1 D012220 ClinicalTrials

Related Entries

Scaffolds

Parent

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Psychiatric disorders
22.61
Nervous system disorders
12.31
General disorders and administration site conditions
10.88
Respiratory, thoracic and mediastinal disorders
10.44
Gastrointestinal disorders
5.04
Skin and subcutaneous tissue disorders
4.8
Immune system disorders
4.67
Injury, poisoning and procedural complications
4.21
Cardiac disorders
4.16
Vascular disorders
3.6
Musculoskeletal and connective tissue disorders
3.05
Investigations
2.78
Infections and infestations
2.69

Cross References

Resources Reference
ChEBI 6993
ChEMBL CHEMBL1200681
EPA CompTox DTXSID8046450
FDA SRS U1O3J18SFL
PubChem 23663996
SureChEMBL SCHEMBL9414
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