2-[(4-fluorophenyl)sulfonylamino]-N-oxo-ethanamide

Identification

Name
2-[(4-fluorophenyl)sulfonylamino]-N-oxo-ethanamide
Accession Number
DB07921
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 246.216
Monoisotopic: 246.011055617
Chemical Formula
C8H7FN2O4S
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMacrophage metalloelastaseNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
46937107
PubChem Substance
99444392
ChemSpider
25057010
HET
HS6
PDB Entries
3f19

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.31 mg/mLALOGPS
logP0.51ALOGPS
logP-0.081ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area92.67 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.08 m3·mol-1ChemAxon
Polarizability20.3 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9923
Blood Brain Barrier+0.8776
Caco-2 permeable-0.6109
P-glycoprotein substrateNon-substrate0.8011
P-glycoprotein inhibitor INon-inhibitor0.8242
P-glycoprotein inhibitor IINon-inhibitor0.8722
Renal organic cation transporterNon-inhibitor0.8633
CYP450 2C9 substrateNon-substrate0.7871
CYP450 2D6 substrateNon-substrate0.8261
CYP450 3A4 substrateNon-substrate0.5994
CYP450 1A2 substrateNon-inhibitor0.7838
CYP450 2C9 inhibitorNon-inhibitor0.6479
CYP450 2D6 inhibitorNon-inhibitor0.8203
CYP450 2C19 inhibitorInhibitor0.6014
CYP450 3A4 inhibitorNon-inhibitor0.9726
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6431
Ames testNon AMES toxic0.6251
CarcinogenicityNon-carcinogens0.5199
BiodegradationNot ready biodegradable0.9945
Rat acute toxicity2.5005 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.979
hERG inhibition (predictor II)Non-inhibitor0.8997
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

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

Taxonomy

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 / Benzenesulfonamide / Benzenesulfonyl group / Fluorobenzene / Halobenzene / Aryl fluoride / Aryl halide / Organosulfonic acid amide / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives
show 19 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:27 / Updated on December 01, 2017 15:57