(3S)-3-(dioxidosulfanyl)-N-[(1E)-3-oxoprop-1-en-1-yl]-4-(1H-1,2,3-triazol-1-yl)-D-valine
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Identification
- Generic Name
- Tazobactam trans-enamine intermediate
Commonly known or available as (3S)-3-(dioxidosulfanyl)-N-[(1E)-3-oxoprop-1-en-1-yl]-4-(1H-1,2,3-triazol-1-yl)-D-valine - DrugBank Accession Number
- DB03445
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 301.3
Monoisotopic: 301.060665709 - Chemical Formula
- C10H13N4O5S
- Synonyms
- Tazobactam Trans-Enamine Intermediate
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-lactamase SHV-1 Not Available Escherichia coli - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JUNWSLGCXPTCAU-QZWDGIGVSA-N
- InChI
- InChI=1S/C10H13N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11H,7H2,1H3,(H,16,17)/b3-2+/t8-,10-/m0/s1
- IUPAC Name
- (1S)-1-carboxy-2-methyl-1-{[(1E)-3-oxoprop-1-en-1-yl]amino}-3-(1H-1,2,3-triazol-1-yl)propane-2-sulfonyl
- SMILES
- CC(CN1C=CN=N1)([C@@H](N\C=C\C=O)C(O)=O)[S](=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6419229
- PubChem Substance
- 46508933
- ChemSpider
- 26330007
- ZINC
- ZINC000096006090
- PDBe Ligand
- TBI
- PDB Entries
- 1rcj
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source logP -1.5 Chemaxon pKa (Strongest Acidic) 3.32 Chemaxon pKa (Strongest Basic) 0.76 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 131.25 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 78.63 m3·mol-1 Chemaxon Polarizability 26.91 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0uxr-0968000000-7d087a719c031ce20118 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-1920000000-124ec2fee1c45c5ca129 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-066r-1940000000-a027163c65b13ddfcef2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-3900000000-c33de906f8c50711184b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0q2c-9800000000-17305e4ca4e071dd6884 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0bt9-6900000000-66cda3cd245e1d1f8f31 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsBeta-lactamase SHV-1
- Kind
- Protein
- Organism
- Escherichia coli
- Pharmacological action
- Unknown
- General Function
- Beta-lactamase activity
- Specific Function
- Not Available
- Gene Name
- bla
- Uniprot ID
- P0AD63
- Uniprot Name
- Beta-lactamase SHV-1
- Molecular Weight
- 31223.635 Da
References
Drug created at June 13, 2005 13:24 / Updated at December 14, 2023 19:14