MONTELUKAST

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Synonyms
Status
Molecule Category Free-form
ATC R03DC03
UNII MHM278SD3E
EPA CompTox DTXSID9023334

Structure

InChI Key UCHDWCPVSPXUMX-TZIWLTJVSA-N
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H36ClNO3S
Molecular Weight 586.2
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

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
72 0.43-2.3 - 0.5-2.1 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 0.43-0.64 0.5012-0.5012 0.5-2.1 -
Homo sapiens
72 0.78-2.3 - - -

Cross References

Resources Reference
ChEBI 50730
ChEMBL CHEMBL787
DrugBank DB00471
DrugCentral 1836
FDA SRS MHM278SD3E
Human Metabolome Database HMDB0014614
Guide to Pharmacology 3340
KEGG C07482
PDB MTK
PharmGKB PA450546
PubChem 5281040
SureChEMBL SCHEMBL4486
ZINC ZINC000003831151
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