Montelukast sodiumProduct ingredient for Montelukast
- Name
- Montelukast sodium
- Drug Entry
- Montelukast
Montelukast was first approved for clinical use by the US FDA in 1998 as Merck's brand name Singulair.3 The medication is a member of the leukotriene receptor antagonist (LTRA) category of drugs.3,4,5,6,7,8,9 Although capable of demonstrating effectiveness, the use of such LTRAs like montelukast is typically in addition to or complementary with the use of inhaled corticosteroids or other agents in asthma step therapy.1 Regardless, in 2008-2009, there were FDA-led investigations into the possibility of montelukast to elicit neuropsychiatric effects like agitation, hallucinations, suicidal behaviour, and others in individuals who used the medication.2 And although these kinds of effects are currently included in the official prescribing information for montelukast,3,4,5,6,7,8,9 the drug still sees extensive use worldwide via millions of prescriptions annually and has since become available as a generic and as a brand name product.
- Accession Number
- DBSALT001043
- Structure
Structure for Montelukast sodium (DBSALT001043)
- Synonyms
- Not Available
- UNII
- U1O3J18SFL
- CAS Number
- 151767-02-1
- Weight
- Average: 608.17
Monoisotopic: 607.1923871 - Chemical Formula
- C35H35ClNNaO3S
- InChI Key
- LBFBRXGCXUHRJY-HKHDRNBDSA-M
- 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
- IUPAC Name
- sodium 2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetate
- SMILES
- [Na+].[H]\C(=C(\[H])C1=NC2=C(C=CC(Cl)=C2)C=C1)C1=CC(=CC=C1)[C@@]([H])(CCC1=CC=CC=C1C(C)(C)O)SCC1(CC([O-])=O)CC1
- External Links
- ChemSpider
- 4444508
- BindingDB
- 50239015
- ChEBI
- 6993
- ChEMBL
- CHEMBL1200681
- Wikipedia
- Montelukast
- Predicted Properties
Property Value Source Water Solubility 2.92e-06 mg/mL ALOGPS logP 8 ALOGPS logP 8.49 Chemaxon logS -8.3 ALOGPS pKa (Strongest Acidic) 4.4 Chemaxon pKa (Strongest Basic) 3.12 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 73.25 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 180.34 m3·mol-1 Chemaxon Polarizability 65.72 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon