Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- (3S)-3-(dioxidosulfanyl)-N-[(1Z)-3-oxoprop-1-en-1-yl]-4-(1H-1,2,3-triazol-1-yl)-D-valine
- DrugBank Accession Number
- DB03834
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (3S)-3-(dioxidosulfanyl)-N-[(1Z)-3-oxoprop-1-en-1-yl]-4-(1H-1,2,3-triazol-1-yl)-D-valine (DB03834)
- Weight
- Average: 301.3
Monoisotopic: 301.061214289 - Chemical Formula
- C10H13N4O5S
- Synonyms
- Tazobactam Intermediate
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
- YGFMROFTTCPCKY-AARLMMRRSA-M
- InChI
- InChI=1S/C10H14N4O5S/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)(H,18,19)/p-1/b3-2-/t8-,10-/m0/s1
- IUPAC Name
- (1S)-1-carboxy-2-methyl-1-{[(1Z)-3-oxoprop-1-en-1-yl]amino}-3-(1H-1,2,3-triazol-1-yl)propane-2-sulfinate
- 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
- PDB Entries
- 1tdg / 1vm1 / 2h10 / 3nia / 3znt / 4a5r / 6h2i
Clinical Trials
- Clinical Trials
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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 Water Solubility 4.57 mg/mL ALOGPS logP -0.21 ALOGPS logP -1.9 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 2 Chemaxon pKa (Strongest Basic) 0.74 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 137.24 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 78.63 m3·mol-1 Chemaxon Polarizability 26.82 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
Property Value Probability Human Intestinal Absorption + 0.966 Blood Brain Barrier - 0.6454 Caco-2 permeable - 0.625 P-glycoprotein substrate Substrate 0.607 P-glycoprotein inhibitor I Non-inhibitor 0.9117 P-glycoprotein inhibitor II Non-inhibitor 0.9961 Renal organic cation transporter Non-inhibitor 0.9138 CYP450 2C9 substrate Non-substrate 0.5105 CYP450 2D6 substrate Non-substrate 0.8114 CYP450 3A4 substrate Non-substrate 0.6256 CYP450 1A2 substrate Non-inhibitor 0.7876 CYP450 2C9 inhibitor Non-inhibitor 0.7401 CYP450 2D6 inhibitor Non-inhibitor 0.8804 CYP450 2C19 inhibitor Non-inhibitor 0.762 CYP450 3A4 inhibitor Non-inhibitor 0.8426 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.986 Ames test Non AMES toxic 0.6105 Carcinogenicity Non-carcinogens 0.7423 Biodegradation Not ready biodegradable 0.5943 Rat acute toxicity 2.4561 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9643 hERG inhibition (predictor II) Non-inhibitor 0.8928
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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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- Kind
- Protein
- Organism
- Escherichia coli
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- beta-lactamase activity
- 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 June 12, 2020 16:52