[6-fluoro-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate (CED0076574)

Record Information
Version1.0
Creation Date2026-08-22 05:02:48 UTC
Update Date2026-08-22 05:02:48 UTC
Accession NumberCHEM209664
Identification
Common Name[6-fluoro-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate
ClassSmall Molecule
Description
[6-fluoro-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 618.60 g/mol, [6-fluoro-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate is a heavy molecule. Its chemical formula is C25H26F4N4O6S2.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC25H26F4N4O6S2
Average Molecular Mass618.600 g/mol
Monoisotopic Mass618.123 g/mol
CAS Registry Number1879929-70-0
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C25H26F4N4O6S2/c1-14-9-21(25(27,28)29)31-33(14)10-22(34)32-7-5-15(6-8-32)23-30-19(13-40-23)24-37-11-16-17(12-38-24)20(4-3-18(16)26)39-41(2,35)36/h3-4,9,13,15,24H,5-8,10-12H2,1-2H3
InChI KeyUYWFLHVJGRXRHQ-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
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
1686.0Log mg/kg[950:3000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureC-terminal processing protease of the D1 proteinQ36792Spinacia oleraceaPredicted (SEA)1.01204
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)3773.97
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)4168.51
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)3050.13
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)3080.18
EF-hand calcium-binding domain-containing protein 4B structureClick to view 3D structureEF-hand calcium-binding domain-containing protein 4BQ9BSW2HumansPredicted (SEA)57.6084
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)5217.14
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)4573.25
Click to view 3D structureCTP synthase 1P70698Mus musculusPredicted (SEA)20.3186
Click to view 3D structureCTP synthase 2Q5U2N0Rattus norvegicusPredicted (SEA)20.3186
Click to view 3D structureCTP synthase 2P70303Mus musculusPredicted (SEA)20.3186
CTP synthase 2 structureClick to view 3D structureCTP synthase 2Q9NRF8HumansPredicted (SEA)20.3186
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)1481.24
Interleukin-1 receptor-associated kinase 4 structureClick to view 3D structureInterleukin-1 receptor-associated kinase 4Q9NWZ3HumansPredicted (SEA)4287.55
Click to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoformP42338HumansPredicted (SEA)2767.7
Glucose-dependent insulinotropic receptor structureClick to view 3D structureGlucose-dependent insulinotropic receptorQ8TDV5HumansPredicted (SEA)308.672
Glutamate receptor ionotropic, NMDA 2B structureClick to view 3D structureGlutamate receptor ionotropic, NMDA 2BQ13224HumansPredicted (SEA)701.266
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)5388.57
Voltage-dependent N-type calcium channel subunit alpha-1B structureClick to view 3D structureVoltage-dependent N-type calcium channel subunit alpha-1BQ00975HumansPredicted (SEA)232.224
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoformP42336HumansPredicted (SEA)3659.69
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoformO00329HumansPredicted (SEA)3206.61
Mitogen-activated protein kinase 1 structureClick to view 3D structureMitogen-activated protein kinase 1P28482HumansPredicted (SEA)4896.09
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)1436.24
Coagulation factor X structureClick to view 3D structureCoagulation factor XP00742HumansPredicted (SEA)2531.89
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)1252.13
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available