NAV

(3S)-3-(dioxidosulfanyl)-N-[(1E)-3-oxoprop-1-en-1-yl]-4-(1H-1,2,3-triazol-1-yl)-D-valine

Identification

Generic Name
(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
3D
Similar Structures
Weight
Average: 302.307
Monoisotopic: 302.068490268
Chemical Formula
C10H14N4O5S
Synonyms
  • Tazobactam Trans-Enamine Intermediate

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBeta-lactamase SHV-1Not AvailableEscherichia 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
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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
ANZZKUOZZHRUQC-QZWDGIGVSA-N
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/h2-6,8,11,20H,7H2,1H3,(H,16,17)/b3-2+/t8-,10-/m0/s1
IUPAC Name
(2S)-3-methyl-2-{[(1E)-3-oxoprop-1-en-1-yl]amino}-3-sulfonyl-4-(1H-1,2,3-triazol-1-yl)butanoic acid
SMILES
CC(CN1C=CN=N1)([C@@H](N\C=C\C=O)C(O)=O)S(=O)=O

References

General References
Not Available
PubChem Compound
6419229
PubChem Substance
46508933
ChemSpider
16744226
ZINC
ZINC000096006090
PDBe Ligand
TBI
PDB Entries
1rcj

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility2.14 mg/mLALOGPS
logP-1ALOGPS
logP-1.8Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.24Chemaxon
pKa (Strongest Basic)0.76Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area131.25 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity79.43 m3·mol-1Chemaxon
Polarizability27.25 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Details1. Beta-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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52