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
Assay Description Organism Bioactivity Reference
Binding affinity towards Cysteinyl leukotriene D4 receptor (cysLT1) was measured by the displacement of [3H]LTD4 radioligand Cavia porcellus 0.5 nM
In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes Cavia porcellus 2.1 nM
Compound were tested for inhibitory activity against Cysteinyl leukotriene D4 receptor None 0.5 nM
Antagonistic activity of leukotriene D4-induced contractions of non-tonal guinea-pig trachea Cavia porcellus 0.5012 nM
Compound was tested for LTD4 induced guinea pig trachea contraction Cavia porcellus 0.5012 nM
In vitro inhibition of [3H]LTD4 binding to LTD4 receptor of guinea pig lung membrane with human serum albumin (HSA). Cavia porcellus 0.43 nM
In vitro inhibition of [3H]-LTD4 binding to LTD4 receptor of guinea pig lung membrane without human serum albumin (HSA). Cavia porcellus 0.64 nM
Concentration required for inhibition of binding of [3H]LTD4 to guinea pig lung membranes Cavia porcellus 0.5 nM
In vitro inhibition of [3H]-LTD4 binding to LTD4 receptor of DMSO differentiated human U937 cell membranes Homo sapiens 0.78 nM
Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge Homo sapiens 72.0 nM
DRUGMATRIX: Cysteinyl leukotriene receptor 1 radioligand binding (ligand: [3H]LTD4) None 2.287 nM DRUGMATRIX: Cysteinyl leukotriene receptor 1 radioligand binding (ligand: [3H]LTD4) None 1.143 nM
DRUGMATRIX: Protein Serine/Threonine Kinase, p38alpha enzyme inhibition (substrate: Myelin Basic Protein) Escherichia coli 856.0 nM
DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA) None 434.0 nM DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA) None 245.0 nM
DRUGMATRIX: Adrenergic Alpha-2C radioligand binding (ligand: [3H] MK-912) None 767.0 nM
Antagonist activity at human CysLT1 Homo sapiens 2.3 nM
Displacement of [3H]LTD4 from LTD4 receptor in guinea pig lung membrane Cavia porcellus 0.5 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 2.46 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.1 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.1 %

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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