7-[2-Amino(phenyl)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CED0100087)

Record Information

Version

1.0

Creation Date

2026-03-26 18:32:52 UTC

Update Date

2026-05-20 19:23:40 UTC

SynCED ID

CED0100087

Secondary Accession Numbers

CHEM055857

Identification

Common Name

7-[2-Amino(phenyl)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Class

Small Molecule

Description

7-[2-Amino(phenyl)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid belongs to the beta lactams, a subclass of lactams within the organic compounds. This organoheterocyclic compound has the formula C16H17N3O4S1 and an average molecular weight of 347.39 g/mol. It is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products, specifically antibiotics. Recorded exposure routes for this substance include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₁₇N₃O₄S₁

Average Molecular Mass

347.390 g/mol

Monoisotopic Mass

347.094 g/mol

CAS Registry Number

108260-04-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1=C(N2C(SC1)C(NC(=O)C(N)C1=CC=CC=C1)C2=O)C(O)=O

InChI Identifier

InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)

InChI Key

ZAIPMKNFIOOWCQ-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6560.0 Log mg/kg [3700:12000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000306	Antibiotics?Antibiotics are synthetic or semi-synthetic compounds used to treat bacterial infections in humans and animals.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Baculoviral IAP repeat-containing protein 2	Q13490	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.275 Low confidence Statistical Significance 0.0039 Supporting Reference Compounds 19 E-value 30.5947
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.337 Statistical Significance 0.0163 Supporting Reference Compounds 112 E-value 126.661
Click to view 3D structure	Neprilysin	P07861	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.28 Low confidence Statistical Significance 0.0349 Supporting Reference Compounds 38 E-value 272.005
Click to view 3D structure	E3 ubiquitin-protein ligase XIAP	P98170	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.275 Low confidence Statistical Significance 0.0107 Supporting Reference Compounds 36 E-value 83.0651
Click to view 3D structure	Histone deacetylase 4	P56524	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.273 Low confidence Statistical Significance 0.1197 Supporting Reference Compounds 185 E-value 931.544
Click to view 3D structure	Neurogenic locus notch homolog protein 2	Q04721	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.244 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 1 E-value 9.9647
Click to view 3D structure	Neurogenic locus notch homolog protein 4	Q99466	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.244 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 1 E-value 9.9647
Click to view 3D structure	Procathepsin L	P07154	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.286 Low confidence Statistical Significance 0.0094 Supporting Reference Compounds 10 E-value 73.4118
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.253 Low confidence Statistical Significance 0.0817 Supporting Reference Compounds 141 E-value 636.262
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.253 Low confidence Statistical Significance 0.5572 Supporting Reference Compounds 1130 E-value 4338.15
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.253 Low confidence Statistical Significance 0.2762 Supporting Reference Compounds 532 E-value 2150.04
Click to view 3D structure	Solute carrier family 22 member 6	Q4U2R8	Humans	Predicted (SEA)	Prediction Confidence Score 0.491 Applicability Domain 0.846 Statistical Significance 1.00e-05 Supporting Reference Compounds 26 E-value 0.0778492
Click to view 3D structure	Organic anion transporter 3	Q8TCC7	Humans	Predicted (SEA)	Prediction Confidence Score 0.491 Applicability Domain 0.846 Statistical Significance 1.00e-05 Supporting Reference Compounds 20 E-value 0.0778492
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.446 Applicability Domain 0.774 Statistical Significance 7.60e-04 Supporting Reference Compounds 425 E-value 5.91654
Click to view 3D structure	Speckle-type POZ protein	O43791	Humans	Predicted (SEA)	Prediction Confidence Score 0.395 Applicability Domain 0.395 Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	Q9GZU7	Humans	Predicted (SEA)	Prediction Confidence Score 0.386 Applicability Domain 0.774 Statistical Significance 4.10e-04 Supporting Reference Compounds 128 E-value 3.19182
Click to view 3D structure	Solute carrier family 22 member 11	Q9NSA0	Humans	Predicted (SEA)	Prediction Confidence Score 0.384 Applicability Domain 0.486 Statistical Significance 4.00e-05 Supporting Reference Compounds 9 E-value 0.311397
Click to view 3D structure	Solute carrier family 15 member 2	Q63424	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.364 Applicability Domain 0.846 Statistical Significance 1.00e-05 Supporting Reference Compounds 6 E-value 0.0778492
Click to view 3D structure	Solute carrier family 15 member 2	Q16348	Humans	Predicted (SEA)	Prediction Confidence Score 0.33 Applicability Domain 0.846 Statistical Significance 9.10e-04 Supporting Reference Compounds 6 E-value 7.08428
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 11	Q06124	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.469 Statistical Significance 0.008 Supporting Reference Compounds 109 E-value 62.4351
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.333 Statistical Significance 0.0934 Supporting Reference Compounds 400 E-value 726.956
Click to view 3D structure	DNA (cytosine-5)-methyltransferase 1	P26358	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.417 Statistical Significance 0.0192 Supporting Reference Compounds 116 E-value 149.626
Click to view 3D structure	Beta-lactamase	B2ZTR6	Acinetobacter baumannii	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.349 Statistical Significance 8.00e-05 Supporting Reference Compounds 3 E-value 0.622794
Click to view 3D structure	ADC-11	D6NSM8	Acinetobacter baumannii	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.349 Statistical Significance 8.00e-05 Supporting Reference Compounds 3 E-value 0.622794
Click to view 3D structure	Baculoviral IAP repeat-containing protein 8	Q96P09	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.275 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 4 E-value 14.5578