Roflumilast (CED0004934)

Record Information
Version1.0
Creation Date2026-04-04 18:13:12 UTC
Update Date2026-08-19 18:32:14 UTC
Accession NumberCHEM077378
Identification
Common NameRoflumilast
ClassSmall Molecule
Description
Roflumilast is an organic compound with the formula C17H14Cl2F2N2O3 and an average molecular weight of 403.21 g/mol. Roflumilast belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound acts as an inhibitor of four protein targets: 3',5'-cyclic-AMP phosphodiesterase 4A (PDE4A), 3',5'-cyclic-AMP phosphodiesterase 4B (PDE4B), 3',5'-cyclic-AMP phosphodiesterase 4C (PDE4C), and 3',5'-cyclic-AMP phosphodiesterase 4D (PDE4D). The substance is found in or released from four recorded sources. Within the category of healthcare, pharmaceuticals, and veterinary products, it is utilized in antipsoriatics and drugs for obstructive airway diseases. Other recorded sources include television systems under electrical and electronic equipment, as well as non-electric simulated smoking devices under household cleaning and consumer products. Recorded exposure routes for roflumilast include oral and topical administration.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC17H14Cl2F2N2O3
Average Molecular Mass403.210 g/mol
Monoisotopic Mass402.035 g/mol
CAS Registry Number162401-32-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESFC(F)OC1=CC=C(C=C1OCC1CC1)C(=O)NC1=C(Cl)C=NC=C1Cl
InChI IdentifierInChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)
InChI KeyMNDBXUUTURYVHR-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0udu-8954000000-6f95e21dc2650f78ee74Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f76-0950700000-9d3dc26457cb82e9e2afNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-4143900000-204e321c2bda7d5dfedcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-5291200000-4e08a8a2842ed5354d3fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9800000000-71b3796368c34787a297Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0106900000-398b518b9346477bbe00Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udj-0439400000-b34905ea512386c7ad78Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-08g0-1931000000-00d43026562c376dee06Not 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
857.0Log mg/kg[480:1500]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
305AntipsoriaticsHealthcare, pharmaceuticals & veterinary productsNot Available
391Drugs for obstructive airway diseasesHealthcare, pharmaceuticals & veterinary productsNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
Pathways
1 pathway
Roflumilast Drug Metabolism Action Pathway
Roflumilast Drug Metabolism Action Pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
3',5'-cyclic-AMP phosphodiesterase 4D structureClick to view 3D structure3',5'-cyclic-AMP phosphodiesterase 4DQ08499HumansPredicted (SEA)0.389246
3',5'-cyclic-AMP phosphodiesterase 4A structureClick to view 3D structure3',5'-cyclic-AMP phosphodiesterase 4AP27815HumansPredicted (SEA)0.389246
3',5'-cyclic-AMP phosphodiesterase 4B structureClick to view 3D structure3',5'-cyclic-AMP phosphodiesterase 4BQ07343HumansPredicted (SEA)1.24559
3',5'-cyclic-AMP phosphodiesterase 4C structureClick to view 3D structure3',5'-cyclic-AMP phosphodiesterase 4CQ08493HumansPredicted (SEA)0.155698
Adenosine receptor A2a structureClick to view 3D structureAdenosine receptor A2aP29274HumansPredicted (SEA)55.9736
Adenosine receptor A1 structureClick to view 3D structureAdenosine receptor A1P30542HumansPredicted (SEA)56.8299
Adenosine receptor A2b structureClick to view 3D structureAdenosine receptor A2bP29275HumansPredicted (SEA)50.7577
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A structureClick to view 3D structureHigh affinity 3',5'-cyclic-AMP phosphodiesterase 7AQ13946HumansPredicted (SEA)6.85073
cGMP-dependent 3',5'-cyclic phosphodiesterase structureClick to view 3D structurecGMP-dependent 3',5'-cyclic phosphodiesteraseO00408HumansPredicted (SEA)12.3002
cGMP-specific 3',5'-cyclic phosphodiesterase structureClick to view 3D structurecGMP-specific 3',5'-cyclic phosphodiesteraseO76074HumansPredicted (SEA)14.4021
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A structureClick to view 3D structurecAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10AQ9Y233HumansPredicted (SEA)19.8516
High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A structureClick to view 3D structureHigh affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8AO60658HumansPredicted (SEA)6.69503
Click to view 3D structurePhosphodiesterase 4AO77823Sus scrofaPredicted (SEA)2.72472
Click to view 3D structureClass 1 phosphodiesterase PDEB1Q8WQX9Trypanosoma bruceiPredicted (SEA)1.55698
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A structureClick to view 3D structurecGMP-inhibited 3',5'-cyclic phosphodiesterase 3AQ14432HumansPredicted (SEA)14.6357
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)831.585
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A structureClick to view 3D structureHigh affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9AO76083HumansPredicted (SEA)21.0971
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)1084.75
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)1591.0
Cyclin-dependent kinase 2 structureClick to view 3D structureCyclin-dependent kinase 2P24941HumansPredicted (SEA)1082.18
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)1257.97
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)1793.26
Mitogen-activated protein kinase 8 structureClick to view 3D structureMitogen-activated protein kinase 8P45983HumansPredicted (SEA)1071.05
Rho-associated protein kinase 2 structureClick to view 3D structureRho-associated protein kinase 2O75116HumansPredicted (SEA)1078.6
Metabotropic glutamate receptor 5 structureClick to view 3D structureMetabotropic glutamate receptor 5P41594HumansPredicted (SEA)42.0386
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available