4-[[(1s)-2-[(e)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1h-isoquinoline-1-carbonyl]amino]benzoic acid (CED0182121)

Record Information
Version1.0
Creation Date2026-08-22 10:49:29 UTC
Update Date2026-08-22 10:49:29 UTC
Accession NumberCHEM213727
Identification
Common Name4-[[(1s)-2-[(e)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1h-isoquinoline-1-carbonyl]amino]benzoic acid
ClassSmall Molecule
Description
4-[[(1s)-2-[(e)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1h-isoquinoline-1-carbonyl]amino]benzoic acid belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound has the chemical formula C32H28ClFN8O5. With an average molecular weight of 659.10 g/mol, 4-[[(1s)-2-[(e)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1h-isoquinoline-1-carbonyl]amino]benzoic acid is a heavy molecule. The substance has been found in or released from three recorded sources. These sources include building and construction materials, specifically floors, as well as electrical and electronic equipment, such as antennas and relays.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC32H28ClFN8O5
Average Molecular Mass659.100 g/mol
Monoisotopic Mass658.186 g/mol
CAS Registry Number1430114-34-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C32H28ClFN8O5/c1-39-15-16-40(28(44)17-39)25-4-2-3-22-21(25)13-14-41(30(22)31(45)36-20-7-5-19(6-8-20)32(46)47)27(43)12-9-23-26(42-18-35-37-38-42)11-10-24(33)29(23)34/h2-12,18,30H,13-17H2,1H3,(H,36,45)(H,46,47)/b12-9+/t30-/m0/s1
InChI KeyWYFCZWSWFGJODV-MIANJLSGSA-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
SpectraNot Available
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
4393.0Log mg/kg[2500:7800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
497FloorsBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
661UmbrellasTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Tissue-type plasminogen activator structureClick to view 3D structureTissue-type plasminogen activatorP00750HumansPredicted (SEA)8.79696
Plasma kallikrein structureClick to view 3D structurePlasma kallikreinP03952HumansPredicted (SEA)28.3371
Coagulation factor XI structureClick to view 3D structureCoagulation factor XIP03951HumansPredicted (SEA)20.5522
Coagulation factor XII structureClick to view 3D structureCoagulation factor XIIP00748HumansPredicted (SEA)13.3901
Coagulation factor X structureClick to view 3D structureCoagulation factor XP00742HumansPredicted (SEA)42.7392
Kallikrein-1 structureClick to view 3D structureKallikrein-1P06870HumansPredicted (SEA)13.8572
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)4710.42
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)4212.42
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)1632.26
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)2910.7
Histone deacetylase 2 structureClick to view 3D structureHistone deacetylase 2Q92769HumansPredicted (SEA)2123.42
Histone deacetylase 3 structureClick to view 3D structureHistone deacetylase 3O15379HumansPredicted (SEA)1844.79
Click to view 3D structureLuteinizing hormone/choriogondaotropin receptorF5A8F7Macaca fascicularisPredicted (SEA)99.7249
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)6003.97
Coagulation factor VII structureClick to view 3D structureCoagulation factor VIIP08709HumansPredicted (SEA)413.146
Histone deacetylase 5 structureClick to view 3D structureHistone deacetylase 5Q9UQL6HumansPredicted (SEA)1484.51
Click to view 3D structurePolyamine deacetylase HDAC10Q969S8HumansPredicted (SEA)1228.07
Click to view 3D structureO-phosphoserine sulfhydrylaseP9WP53Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)179.52
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)734.507
Click to view 3D structureLipoprotein lipaseP11151Bos taurusPredicted (SEA)160.836
Hepatocyte growth factor receptor structureClick to view 3D structureHepatocyte growth factor receptorP08581HumansPredicted (SEA)5375.33
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)6625.83
ALK tyrosine kinase receptor structureClick to view 3D structureALK tyrosine kinase receptorQ9UM73HumansPredicted (SEA)5279.42
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)5163.43
Click to view 3D structureMitogen-activated protein kinase kinase kinase kinase 2Q12851HumansPredicted (SEA)5152.37
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available