montelukast

Ligand id: 3340

Name: montelukast

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 95.72
Molecular weight 585.21
XLogP 11.1
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1998))
IUPAC Name
2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid
International Nonproprietary Names
INN number INN
7388 montelukast
Synonyms
Singulair®
Database Links
CAS Registry No. 158966-92-8 (source: Scifinder)
ChEMBL Ligand CHEMBL787
DrugBank Ligand DB00471
PubChem CID 5281040
RCSB PDB Ligand MTK
Search Google for chemical match using the InChIKey UCHDWCPVSPXUMX-TZIWLTJVSA-N
Search Google for chemicals with the same backbone UCHDWCPVSPXUMX
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Search UniChem for chemical match using the InChIKey UCHDWCPVSPXUMX-TZIWLTJVSA-N
Search UniChem for chemicals with the same backbone UCHDWCPVSPXUMX
Wikipedia Montelukast
Comments
Montelukast is a leukotriene receptor antagonist (LTRA), with selectivity for cysteinyl leukotriene receptor 1 (CysLT1 receptor).