2-{2-Hydroxy-3-[2-(thiophen-2-yl)acetamido]-1,2-oxaborinan-6-yl}acetic acid (CED0182292)

Record Information
Version1.0
Creation Date2026-04-05 14:07:27 UTC
Update Date2026-08-18 18:34:48 UTC
Accession NumberCHEM103647
Identification
Common Name2-{2-Hydroxy-3-[2-(thiophen-2-yl)acetamido]-1,2-oxaborinan-6-yl}acetic acid
ClassSmall Molecule
Description
2-{2-Hydroxy-3-[2-(thiophen-2-yl)acetamido]-1,2-oxaborinan-6-yl}acetic acid belongs to the oxaborine derivatives, a subclass of metalloheterocyclic compounds within the organic compounds. This organic compound has the chemical formula C12H16BNO5S and an average molecular weight of 297.13 g/mol. The compound is identified as being found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products, specifically Beta-lactam antibacterials. The recorded route of exposure for this substance is intravenous. Regarding its biological activity, the compound is associated with 10 recorded protein targets. It acts as an inhibitor of Beta-lactamase (ampC), Carbapenem-hydrolyzing beta-lactamase KPC-2, Beta-lactamase (KPC-2), and Beta-lactamase (blaCTX-M-27), as well as 6 other proteins.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC12H16BNO5S
Average Molecular Mass297.130 g/mol
Monoisotopic Mass297.084 g/mol
CAS Registry Number1360457-46-0
IUPAC NameNot Available
Traditional NameNot Available
SMILESOB1O[C@H](CC(O)=O)CC[C@@H]1NC(=O)CC1=CC=CS1
InChI IdentifierInChI=1S/C12H16BNO5S/c15-11(7-9-2-1-5-20-9)14-10-4-3-8(6-12(16)17)19-13(10)18/h1-2,5,8,10,18H,3-4,6-7H2,(H,14,15)(H,16,17)/t8-,10-/m0/s1
InChI KeyIOOWNWLVCOUUEX-WPRPVWTQSA-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 Spectrumsplash10-002b-8790000000-54586a82b1284c358b56Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00ea-0970000000-fb86d48f2d5b96f503f7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-054o-1920000000-961fc9deaf817d22c9caNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00fr-5900000000-436e4ee520c963f885c0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0007-9240000000-d1d6235e2e00ab48c35dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9430000000-793414c6480c916ce5bdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9600000000-5ee8db4a43dcd87a3e70Not 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
7936.0Log mg/kg[4500:14000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
341Beta-lactam antibacterialsHealthcare, pharmaceuticals & veterinary productsNot Available
Pathways
1 pathway
Vaborbactam Drug Metabolism Action Pathway
Vaborbactam Drug Metabolism Action Pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)131.098
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)488.737
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)402.013
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)223.972
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)134.757
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)179.987
Tyrosine-protein phosphatase non-receptor type 7 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 7P35236HumansPredicted (SEA)87.9696
DNA (cytosine-5)-methyltransferase 1 structureClick to view 3D structureDNA (cytosine-5)-methyltransferase 1P26358HumansPredicted (SEA)183.724
Beta-lactamase OXA-10 structureClick to view 3D structureBeta-lactamase OXA-10P14489Pseudomonas aeruginosaPredicted (SEA)10.6653
Click to view 3D structureTranscriptional activator protein LuxRP12746Aliivibrio fischeriPredicted (SEA)13.3122
Carbonic anhydrase 13 structureClick to view 3D structureCarbonic anhydrase 13Q8N1Q1HumansPredicted (SEA)273.64
Click to view 3D structureSolute carrier family 22 member 6Q4U2R8HumansPredicted (SEA)31.4511
D(4) dopamine receptor structureClick to view 3D structureD(4) dopamine receptorP21917HumansPredicted (SEA)2229.29
Click to view 3D structureTranscriptional activator protein LuxRP35327Vibrio fischeri (strain ATCC 700601 / ES114)Predicted (SEA)16.1148
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)3471.14
Mitogen-activated protein kinase 8 structureClick to view 3D structureMitogen-activated protein kinase 8P45983HumansPredicted (SEA)3820.68
Mitogen-activated protein kinase 14 structureClick to view 3D structureMitogen-activated protein kinase 14Q16539HumansPredicted (SEA)3557.24
Cyclin-dependent kinase 5 structureClick to view 3D structureCyclin-dependent kinase 5Q00535HumansPredicted (SEA)3702.82
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)4314.87
Rho-associated protein kinase 1 structureClick to view 3D structureRho-associated protein kinase 1Q13464HumansPredicted (SEA)4042.94
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)4715.95
Aurora kinase A structureClick to view 3D structureAurora kinase AO14965HumansPredicted (SEA)4329.12
Transcriptional activator protein TraR structureClick to view 3D structureTranscriptional activator protein TraRP33905Agrobacterium tumefaciensPredicted (SEA)17.2047
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)9.26406
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)36.122
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available