Details of the Drug

General Information of Drug (ID: DMQ1FU8)

Drug Name

Montelukast

Synonyms

Singulair; Montelukast [INN:BAN]; UNII-MHM278SD3E; MK 0476; CHEMBL787; MHM278SD3E; CHEBI:50730; 142522-28-9; Aerokast; Brondilat (TN)

Indication

Disease Entry	ICD 11	Status	REF
Coronavirus Disease 2019 (COVID-19)	1D6Y	Phase 2/3	[1]

Therapeutic Class

Antiviral Agents

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

586.2

Topological Polar Surface Area (xlogp)

7.7

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Absorption AUC: The area under the plot of plasma concentration (AUC) of drug is 642870000 mgh/L [2]
Absorption Tmax: The time to maximum plasma concentration (Tmax) is 2-4 h [2]
Bioavailability: The bioavailability of drug is 90% [2]
Clearance: The clearance of drug is 45 mL/min [3]
Half-life: The concentration or amount of drug in body reduced by one-half in 2.7 - 5.5 hours [3]
Metabolism: The drug is metabolized via the cytochrome P450 3A4, 2C8, and 2C9 isoenzymes [3]
Vd: The volume of distribution (Vd) of drug is 8-11 L [3]

Chemical Identifiers

Formula: C35H36ClNO3S
IUPAC Name: 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
Canonical SMILES: CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O
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
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
HUMAN cysteinyl leukotriene receptor (CysLTR)	TTSB6CA	CLTR1_HUMAN; CLTR2_HUMAN	Antagonist	[4]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	The COvid-19 Symptom MOntelukast Trial (COSMO)
2	Summary of product characteristics
3	Singulair (montelukast sodium) US FDA Label 2019
4	As a potential treatment of COVID-19: Montelukast. Med Hypotheses. 2020 May 11;142:109828.