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Identification
Name2-[(4-fluorophenyl)sulfonylamino]-N-oxo-ethanamide
Accession NumberDB07921
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 246.216
Monoisotopic: 246.011055617
Chemical FormulaC8H7FN2O4S
InChI KeyATANXIMWDMRRIO-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Macrophage metalloelastaseProteinunknownNot AvailableHumanP39900 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • Benzenesulfonamide
  • Halobenzene
  • Fluorobenzene
  • Aryl halide
  • Aryl fluoride
  • Aminosulfonyl compound
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonamide
  • Carboxamide group
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid derivative
  • C-nitroso compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot 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 hydrophobic residues are preferred at the P1 site, with small hydrophobic residues (preferably alanine) occupying P3.
Gene Name:
MMP12
Uniprot ID:
P39900
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 ]
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Drug created on September 15, 2010 15:27 / Updated on August 17, 2016 12:24