3-[(Acetyloxy)methyl]-8-oxo-7-[[2-(4-pyridinylthio)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en (CED0142701)

Record Information
Version1.0
Creation Date2026-03-26 21:09:37 UTC
Update Date2026-05-20 19:24:21 UTC
Accession NumberCHEM056459
Identification
Common Name3-[(Acetyloxy)methyl]-8-oxo-7-[[2-(4-pyridinylthio)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en
ClassSmall Molecule
Description
3-[(Acetyloxy)methyl]-8-oxo-7-[[2-(4-pyridinylthio)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en belongs to the beta lactams, a subclass of lactams within the organic compounds. This organoheterocyclic compound has the chemical formula C17H17N3O6S2 and an average molecular weight of 423.46 g/mol. It is associated with a single recorded source: healthcare, pharmaceuticals & veterinary products, specifically antibiotics. Recorded routes of exposure for this compound include inhalation and oral administration.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC17H17N3O6S2
Average Molecular Mass423.460 g/mol
Monoisotopic Mass423.056 g/mol
CAS Registry Number1205565-31-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(=O)OCC1=C(N2C(SC1)C(NC(=O)CSC1=CC=NC=C1)C2=O)C(O)=O
InChI IdentifierInChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)
InChI KeyUQLLWWBDSUHNEB-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 Spectrumsplash10-0006-9283100000-8c243cede8fa6ff712b4Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00du-9223500000-e90d727d9067ff23928eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0avi-1494400000-cadf2107f36a8cc1b8c7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0pb9-1951000000-207e338b7947fafb7b7aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0o6r-7920000000-eb990b9fc9f839337d92Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-2591100000-0a1111ea40a0f0805858Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-5971000000-3347130acc8690f03f2aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-06r5-9230000000-028e1862ec5d63daa76fNot 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
6794.0Log mg/kg[3800:12000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
306AntibioticsHealthcare, pharmaceuticals & veterinary productsNot Available
Pathways
1 pathway
Cefapirin Drug Metabolism Action Pathway
Cefapirin Drug Metabolism Action Pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSolute carrier family 22 member 6Q4U2R8HumansPredicted (SEA)0.0778492
Click to view 3D structureOrganic anion transporter 3Q8TCC7HumansPredicted (SEA)0.0778492
Solute carrier family 22 member 11 structureClick to view 3D structureSolute carrier family 22 member 11Q9NSA0HumansPredicted (SEA)0.0778492
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 structureClick to view 3D structureCarboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1Q9GZU7HumansPredicted (SEA)3.19182
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)21.7978
Speckle-type POZ protein structureClick to view 3D structureSpeckle-type POZ proteinO43791HumansPredicted (SEA)0.311397
Click to view 3D structureBeta-lactamaseB2ZTR6Acinetobacter baumanniiPredicted (SEA)0.155698
Click to view 3D structureADC-11D6NSM8Acinetobacter baumanniiPredicted (SEA)0.155698
DNA (cytosine-5)-methyltransferase 1 structureClick to view 3D structureDNA (cytosine-5)-methyltransferase 1P26358HumansPredicted (SEA)30.5169
Click to view 3D structureTumor necrosis factor receptor superfamily member 6Q63199Rattus norvegicusPredicted (SEA)6.46149
Tyrosine-protein phosphatase non-receptor type 11 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 11Q06124HumansPredicted (SEA)238.219
Dual specificity protein phosphatase 3 structureClick to view 3D structureDual specificity protein phosphatase 3P51452HumansPredicted (SEA)368.305
Solute carrier family 15 member 2 structureClick to view 3D structureSolute carrier family 15 member 2Q63424Rattus norvegicusPredicted (SEA)31.4511
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)2268.29
26S proteasome non-ATPase regulatory subunit 14 structureClick to view 3D structure26S proteasome non-ATPase regulatory subunit 14O00487HumansPredicted (SEA)121.912
Apoptotic protease-activating factor 1 structureClick to view 3D structureApoptotic protease-activating factor 1O14727HumansPredicted (SEA)529.375
PER-2 beta-lactamase structureClick to view 3D structurePER-2 beta-lactamaseA2RP81Citrobacter freundiiPredicted (SEA)0.778492
Neutrophil elastase structureClick to view 3D structureNeutrophil elastaseP08246HumansPredicted (SEA)783.942
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansPredicted (SEA)1397.94
Small ubiquitin-related modifier 1 structureClick to view 3D structureSmall ubiquitin-related modifier 1P63165HumansPredicted (SEA)1172.25
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)6792.81
Glutamate receptor ionotropic, NMDA 2B structureClick to view 3D structureGlutamate receptor ionotropic, NMDA 2BQ13224HumansPredicted (SEA)1103.2
Beta-lactamase class C structureClick to view 3D structureBeta-lactamase class CQ59401Enterobacter cloacaePredicted (SEA)2.88042
E3 ubiquitin-protein ligase NEDD4 structureClick to view 3D structureE3 ubiquitin-protein ligase NEDD4P46934HumansPredicted (SEA)192.443
Beta-lactamase TEM structureClick to view 3D structureBeta-lactamase TEMP62593Escherichia coliPredicted (SEA)4.12601
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available