verlukast

Ligand id: 6193

Name: verlukast

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 12
Topological polar surface area 121.1
Molecular weight 514.12
XLogP 6.99
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-(3-dimethylamino-3-oxopropyl)sulfanylmethyl]sulfanylpropanoic acid
International Nonproprietary Names
INN number INN
6776 verlukast
Synonyms
MK 571 | MK-571
Database Links
CAS Registry No. 120443-16-5 (source: Scifinder)
ChEMBL Ligand CHEMBL280481
PubChem CID 6509849
Search Google for chemical match using the InChIKey AXUZQJFHDNNPFG-LHAVAQOQSA-N
Search Google for chemicals with the same backbone AXUZQJFHDNNPFG
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Search UniChem for chemical match using the InChIKey AXUZQJFHDNNPFG-LHAVAQOQSA-N
Search UniChem for chemicals with the same backbone AXUZQJFHDNNPFG
Comments
Verlukast is a potent CysLT1 (LTD4) receptor inverse agonist; also MRP1 inhibitor.