Identification
- Generic Name
- 2-[(4-fluorophenyl)sulfonylamino]-N-oxo-ethanamide
- DrugBank Accession Number
- DB07921
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-[(4-fluorophenyl)sulfonylamino]-N-oxo-ethanamide (DB07921)
- Weight
- Average: 246.216
Monoisotopic: 246.011055617 - Chemical Formula
- C8H7FN2O4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMacrophage metalloelastase Not Available Humans - 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.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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonamides
- Direct Parent
- Benzenesulfonamides
- Alternative Parents
- Alpha amino acids and derivatives / Benzenesulfonyl compounds / Fluorobenzenes / Organosulfonamides / Aryl fluorides / Aminosulfonyl compounds / Propargyl-type 1,3-dipolar organic compounds / C-nitroso compounds / Organopnictogen compounds / Organofluorides show 3 more
- Substituents
- Alpha-amino acid or derivatives / Aminosulfonyl compound / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Benzenesulfonamide / Benzenesulfonyl group / C-nitroso compound / Carbonyl group / Carboxylic acid derivative show 19 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ATANXIMWDMRRIO-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H7FN2O4S/c9-6-1-3-7(4-2-6)16(14,15)10-5-8(12)11-13/h1-4,10H,5H2
- IUPAC Name
- 2-(4-fluorobenzenesulfonamido)-N-oxoacetamide
- SMILES
- FC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937107
- PubChem Substance
- 99444392
- ChemSpider
- 25057010
- ZINC
- ZINC000039715708
- PDBe Ligand
- HS6
- PDB Entries
- 3f19
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 Water Solubility 0.31 mg/mL ALOGPS logP 0.51 ALOGPS logP -0.081 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 9.73 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 92.67 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 51.08 m3·mol-1 Chemaxon Polarizability 20.3 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9923 Blood Brain Barrier + 0.8776 Caco-2 permeable - 0.6109 P-glycoprotein substrate Non-substrate 0.8011 P-glycoprotein inhibitor I Non-inhibitor 0.8242 P-glycoprotein inhibitor II Non-inhibitor 0.8722 Renal organic cation transporter Non-inhibitor 0.8633 CYP450 2C9 substrate Non-substrate 0.7871 CYP450 2D6 substrate Non-substrate 0.8261 CYP450 3A4 substrate Non-substrate 0.5994 CYP450 1A2 substrate Non-inhibitor 0.7838 CYP450 2C9 inhibitor Non-inhibitor 0.6479 CYP450 2D6 inhibitor Non-inhibitor 0.8203 CYP450 2C19 inhibitor Inhibitor 0.6014 CYP450 3A4 inhibitor Non-inhibitor 0.9726 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6431 Ames test Non AMES toxic 0.6251 Carcinogenicity Non-carcinogens 0.5199 Biodegradation Not ready biodegradable 0.9945 Rat acute toxicity 2.5005 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.979 hERG inhibition (predictor II) Non-inhibitor 0.8997
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- May be involved in tissue injury and remodeling. Has significant elastolytic activity. Can accept large and small amino acids at the P1' site, but has a preference for leucine. Aromatic or hydropho...
- Gene Name
- MMP12
- Uniprot ID
- P39900
- Uniprot Name
- Macrophage metalloelastase
- Molecular Weight
- 54001.175 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:27 / Updated at June 12, 2020 16:52