Pranlukast (CED0008622)

Record Information
Version1.0
Creation Date2016-05-22 04:41:36 UTC
Update Date2026-08-22 07:15:15 UTC
Accession NumberCHEM017852
Identification
Common NamePranlukast
ClassSmall Molecule
Description
Pranlukast is an organic compound with the chemical formula C27H23N5O4 and an average molecular weight of 481.51 g/mol. Pranlukast belongs to the 1-benzopyrans, a subclass of benzopyrans within the organic compounds. It is further categorized as an organoheterocyclic compound. The compound is found in or released from 12 recorded sources. These include electrical and electronic equipment such as amplifiers, antennas, auxiliary devices, electrically stimulated smoking devices, and conductors or conductive bodies characterised by the conductive materials, among three others. It is also associated with food, food processing and cookware, specifically in food preservation and the preparation of wine or sparkling wine. Additionally, it is found in household cleaning and consumer products, including pipe accessories and other smoking requisites. Pranlukast interacts with seven recorded protein targets. It acts as an antagonist, inhibitor, or other unknown modulator of Tumor necrosis factor (TNF), Interleukin-5 (IL5), Eosinophil cationic protein (RNASE3), and the Nuclear factor NF-kappa-B p105 subunit (NFKB1), as well as three other proteins.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
AzlaireKegg
8-(4 (4-Phenylbutoxy)benzoyl)amino-2-(tetrazol-5'-yl)-4-oxo-4H-1-benzopyranMeSH
ONO-RS 411MeSH
PranlukastMeSH
ONO-RS-411MeSH
Chemical FormulaC27H23N5O4
Average Molecular Mass481.512 g/mol
Monoisotopic Mass481.175 g/mol
CAS Registry Number103177-37-3
IUPAC NameN-[4-oxo-2-(2H-1,2,3,4-tetrazol-5-yl)-4H-chromen-8-yl]-4-(4-phenylbutoxy)benzamide
Traditional Namepranlukast
SMILESO=C(NC1=C2OC(=CC(=O)C2=CC=C1)C1=NNN=N1)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1
InChI IdentifierInChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)
InChI KeyNBQKINXMPLXUET-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentChromones
Alternative Parents
Substituents
  • Chromone
  • Benzamide
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Alkyl aryl ether
  • Pyranone
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Azole
  • Heteroaromatic compound
  • Tetrazole
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Oxacycle
  • Ether
  • Carboxylic acid derivative
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0032 g/LALOGPS
logP4.82ALOGPS
logP4.67ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)6.86ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area119.09 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity139.15 m³·mol⁻¹ChemAxon
Polarizability51.41 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0230900000-2775603ffbda0f228e31Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f89-3982700000-02e81f3007e4600cb182Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001l-6900000000-893dbbe64bbb429034e8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0014900000-1b74845268e2edcaa7efNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f7k-6047900000-eeb4a1b9e4fac36f3687Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9272000000-5c00bdd62599696a5b99Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2476.0Log mg/kg[1400:4400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
632ApparelTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Cysteinyl leukotriene receptor 1 structureClick to view 3D structureCysteinyl leukotriene receptor 1Q9Y271HumansPredicted (SEA)2.41333
Click to view 3D structureCysteinyl leukotriene receptor 1Q2NNR5Cavia porcellusPredicted (SEA)4.35956
Click to view 3D structureCysteinyl leukotriene receptor 2Q9NS75HumansPredicted (SEA)0.467095
Click to view 3D structureG protein-coupled receptor GPR35Q33BM1Rattus norvegicusPredicted (SEA)0.233548
Uracil nucleotide/cysteinyl leukotriene receptor structureClick to view 3D structureUracil nucleotide/cysteinyl leukotriene receptorQ13304HumansPredicted (SEA)0.622794
Bile salt export pump structureClick to view 3D structureBile salt export pumpO95342HumansPredicted (SEA)14.7914
Cruzipain structureClick to view 3D structureCruzipainP25779Trypanosoma cruziPredicted (SEA)55.1951
G-protein coupled receptor 35 structureClick to view 3D structureG-protein coupled receptor 35Q9HC97HumansPredicted (SEA)13.5458
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)242.345
Macrophage metalloelastase structureClick to view 3D structureMacrophage metalloelastaseP39900HumansPredicted (SEA)111.947
Disintegrin and metalloproteinase domain-containing protein 17 structureClick to view 3D structureDisintegrin and metalloproteinase domain-containing protein 17P78536HumansPredicted (SEA)77.5378
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)165.507
Matrilysin structureClick to view 3D structureMatrilysinP09237HumansPredicted (SEA)149.548
Stromelysin-1 structureClick to view 3D structureStromelysin-1P08254HumansPredicted (SEA)182.79
Bile acid receptor structureClick to view 3D structureBile acid receptorQ96RI1HumansPredicted (SEA)52.2368
Click to view 3D structureLong-chain-fatty-acid--CoA ligase 6Q9UKU0HumansPredicted (SEA)10.5096
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)66.4832
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)323.386
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)190.808
Click to view 3D structureDisintegrin and metalloproteinase domain-containing protein 17O77636Sus scrofaPredicted (SEA)13.935
Broad substrate specificity ATP-binding cassette transporter ABCG2 structureClick to view 3D structureBroad substrate specificity ATP-binding cassette transporter ABCG2Q9UNQ0HumansPredicted (SEA)177.885
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)1260.53
Cyclin-dependent kinase 5 structureClick to view 3D structureCyclin-dependent kinase 5Q00535HumansPredicted (SEA)926.016
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)1329.2
Receptor tyrosine-protein kinase erbB-2 structureClick to view 3D structureReceptor tyrosine-protein kinase erbB-2P04626HumansPredicted (SEA)857.276
Concentrations
Not Available
External Links
DrugBank IDDB01411
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPranlukast
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References