MONTELUKAST SODIUM

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII U1O3J18SFL
EPA CompTox DTXSID8046450
Parent Compound: MONTELUKAST

Structure

InChI Key LBFBRXGCXUHRJY-HKHDRNBDSA-M
Smiles 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

Mechanism of Action Action Reference
Cysteinyl leukotriene receptor 1 antagonist ANTAGONIST DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Leukotriene receptor
- 2.3-310 - - 50
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2.3-310 - - -
Mus musculus
- - - - 50

Target Conservation

Protein: Cysteinyl leukotriene receptor 1
Description: Cysteinyl leukotriene receptor 1
Organism : Homo sapiens
Q9Y271 ENSG00000173198

Cross References

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