Methyl 3-(2-{[4-cyano-4-(3,4-dimethoxyphenyl)-4-(propan-2-yl)butyl](methyl)amino}ethyl)benzoate (CED0044710)

Record Information
Version1.0
Creation Date2026-04-05 14:02:08 UTC
Update Date2026-08-22 07:40:09 UTC
Accession NumberCHEM103549
Identification
Common NameMethyl 3-(2-{[4-cyano-4-(3,4-dimethoxyphenyl)-4-(propan-2-yl)butyl](methyl)amino}ethyl)benzoate
ClassSmall Molecule
Description
Methyl 3-(2-{[4-cyano-4-(3,4-dimethoxyphenyl)-4-(propan-2-yl)butyl](methyl)amino}ethyl)benzoate belongs to the phenylbutylamines, a subclass of benzene and substituted derivatives within the organic compounds. This compound has the chemical formula C27H36N2O4 and an average molecular weight of 452.60 g/mol. In terms of its application and occurrence, the compound is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products, specifically as a calcium channel blocker. The recorded exposure route for this substance is nasal. The compound interacts with nine recorded protein targets. It acts as a blocker of the Voltage-dependent L-type calcium channel subunit beta-4 (CACNB4), Voltage-dependent P/Q-type calcium channel subunit alpha-1A (CACNA1A), Voltage-dependent L-type calcium channel subunit alpha-1F (CACNA1F), and Voltage-dependent L-type calcium channel subunit beta-3 (CACNB3), in addition to five other proteins.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC27H36N2O4
Average Molecular Mass452.595 g/mol
Monoisotopic Mass452.268 g/mol
CAS Registry Number1593673-23-4
IUPAC NameNot Available
Traditional NameNot Available
SMILESCOC(=O)C1=CC(CCN(C)CCC[C@](C#N)(C(C)C)C2=CC=C(OC)C(OC)=C2)=CC=C1
InChI IdentifierInChI=1S/C27H36N2O4/c1-20(2)27(19-28,23-11-12-24(31-4)25(18-23)32-5)14-8-15-29(3)16-13-21-9-7-10-22(17-21)26(30)33-6/h7,9-12,17-18,20H,8,13-16H2,1-6H3/t27-/m0/s1
InChI KeyVAZNEHLGJGSQEL-MHZLTWQESA-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 LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0000900000-0264a7fa8419e195265fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ik9-0673900000-f94945e1445968d43a78Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0il0-1962000000-8fc840219353a1578b0fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0000900000-d9b305d68bbe609d920cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udr-0031900000-079538bed9b827cccad5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00el-0391100000-7b48879ce043a2b526a4Not 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
359.0Log mg/kg[200:640]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
294Calcium channel blockersHealthcare, pharmaceuticals & veterinary productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)21.7199
ATP-dependent translocase ABCB1 structureClick to view 3D structureATP-dependent translocase ABCB1P08183HumansPredicted (SEA)3.81461
Click to view 3D structureVoltage-dependent L-type calcium channel subunit alpha-1SQ02485Rattus norvegicusPredicted (SEA)0.0778492
Multidrug resistance-associated protein 1 structureClick to view 3D structureMultidrug resistance-associated protein 1P33527HumansPredicted (SEA)3.50322
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)254.1
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)221.948
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)176.484
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)103.15
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)219.301
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)178.353
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)167.999
Click to view 3D structureAlpha-1A adrenergic receptorP43140Rattus norvegicusPredicted (SEA)84.8557
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)236.428
Click to view 3D structureAlpha-1B adrenergic receptorP15823Rattus norvegicusPredicted (SEA)42.7392
Broad substrate specificity ATP-binding cassette transporter ABCG2 structureClick to view 3D structureBroad substrate specificity ATP-binding cassette transporter ABCG2Q9UNQ0HumansPredicted (SEA)75.4359
Voltage-dependent L-type calcium channel subunit alpha-1C structureClick to view 3D structureVoltage-dependent L-type calcium channel subunit alpha-1CQ13936HumansPredicted (SEA)9.34191
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)710.841
Voltage-dependent L-type calcium channel subunit alpha-1C structureClick to view 3D structureVoltage-dependent L-type calcium channel subunit alpha-1CP22002Rattus norvegicusPredicted (SEA)4.43741
Histamine H2 receptor structureClick to view 3D structureHistamine H2 receptorP25021HumansPredicted (SEA)95.1318
Click to view 3D structureATP-dependent translocase ABCB1P06795Mus musculusPredicted (SEA)3.42537
ATP-dependent translocase ABCB1 structureClick to view 3D structureATP-dependent translocase ABCB1P21447Mus musculusPredicted (SEA)3.89246
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase structureClick to view 3D structure3-beta-hydroxysteroid-Delta(8),Delta(7)-isomeraseQ15125HumansPredicted (SEA)11.8331
Solute carrier family 22 member 1 structureClick to view 3D structureSolute carrier family 22 member 1O15245HumansPredicted (SEA)4.43741
Rho-associated protein kinase 2 structureClick to view 3D structureRho-associated protein kinase 2O75116HumansPredicted (SEA)923.915
Click to view 3D structureVoltage-dependent L-type calcium channel subunit alpha-1CO35505Cavia porcellusPredicted (SEA)4.82665
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available