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

Identification

Name
N-oxo-2-[(4-phenylphenyl)sulfonylamino]ethanamide
Accession Number
DB07920
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: 304.321
Monoisotopic: 304.051777572
Chemical Formula
C14H12N2O4S
InChI Key
OGRPZMQLAVBWPV-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N2O4S/c17-14(16-18)10-15-21(19,20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15H,10H2
IUPAC Name
N-oxo-2-(4-phenylbenzenesulfonamido)acetamide
SMILES
O=NC(=O)CNS(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMacrophage metalloelastaseNot AvailableHumans
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
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

References

General References
Not Available
External Links
PubChem Compound
46937106
PubChem Substance
99444391
ChemSpider
25057007
ZINC
ZINC000039715706
PDBe Ligand
HS4
PDB Entries
3f17

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 Solubility0.0121 mg/mLALOGPS
logP1.94ALOGPS
logP1.42ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)10.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area92.67 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity76 m3·mol-1ChemAxon
Polarizability29.67 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.873
Caco-2 permeable-0.6262
P-glycoprotein substrateNon-substrate0.7776
P-glycoprotein inhibitor INon-inhibitor0.8213
P-glycoprotein inhibitor IINon-inhibitor0.6091
Renal organic cation transporterNon-inhibitor0.8304
CYP450 2C9 substrateNon-substrate0.688
CYP450 2D6 substrateNon-substrate0.8254
CYP450 3A4 substrateNon-substrate0.5879
CYP450 1A2 substrateNon-inhibitor0.8384
CYP450 2C9 inhibitorInhibitor0.5595
CYP450 2D6 inhibitorNon-inhibitor0.8551
CYP450 2C19 inhibitorInhibitor0.6784
CYP450 3A4 inhibitorNon-inhibitor0.9569
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6244
Ames testNon AMES toxic0.6045
CarcinogenicityCarcinogens 0.5698
BiodegradationNot ready biodegradable0.9857
Rat acute toxicity2.3672 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9853
hERG inhibition (predictor II)Non-inhibitor0.8847
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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Biphenyls and derivatives
Alternative Parents
Benzenesulfonamides / Alpha amino acids and derivatives / Benzenesulfonyl compounds / Organosulfonamides / Aminosulfonyl compounds / Propargyl-type 1,3-dipolar organic compounds / C-nitroso compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Biphenyl / Alpha-amino acid or derivatives / Benzenesulfonamide / Benzenesulfonyl group / Organosulfonic acid amide / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives / Sulfonyl / Aminosulfonyl compound / C-nitroso compound
show 14 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

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
  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 March 01, 2020 20:07

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Logo pink
Stay in the know!
As part of our commitment to providing the most up-to-date drug information, we will be releasing #DrugBankUpdates with our newly added curated drug pages.
#DrugBankUpdates