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Identification
NameN~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide
Accession NumberDB08029
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: 350.39
Monoisotopic: 350.093642386
Chemical FormulaC16H18N2O5S
InChI KeyInChIKey=QQDWEVONJRXVDB-UHFFFAOYSA-N
InChI
InChI=1S/C16H18N2O5S/c19-11-10-18(12-16(20)17-21)24(22,23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,19,21H,10-12H2,(H,17,20)
IUPAC Name
N-hydroxy-2-[N-(2-hydroxyethyl)4-phenylbenzenesulfonamido]acetamide
SMILES
OCCN(CC(=O)NO)S(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Benzenesulfonamide
  • Aminosulfonyl compound
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonamide
  • Hydroxamic acid
  • Carboxamide group
  • Carboxylic acid derivative
  • Alkanolamine
  • Hydrocarbon derivative
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9883
Blood Brain Barrier+0.6787
Caco-2 permeable-0.6698
P-glycoprotein substrateSubstrate0.5456
P-glycoprotein inhibitor INon-inhibitor0.6358
P-glycoprotein inhibitor IINon-inhibitor0.7876
Renal organic cation transporterNon-inhibitor0.8823
CYP450 2C9 substrateNon-substrate0.5622
CYP450 2D6 substrateNon-substrate0.8048
CYP450 3A4 substrateNon-substrate0.6083
CYP450 1A2 substrateNon-inhibitor0.8608
CYP450 2C9 inhibitorNon-inhibitor0.554
CYP450 2D6 inhibitorNon-inhibitor0.8477
CYP450 2C19 inhibitorNon-inhibitor0.6007
CYP450 3A4 inhibitorNon-inhibitor0.8049
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7586
Ames testNon AMES toxic0.5936
CarcinogenicityNon-carcinogens0.6603
BiodegradationNot ready biodegradable0.9919
Rat acute toxicity2.3769 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9794
hERG inhibition (predictor II)Non-inhibitor0.604
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 Solubility0.0727 mg/mLALOGPS
logP0.84ALOGPS
logP0.65ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)8.74ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area106.94 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity89.11 m3·mol-1ChemAxon
Polarizability34.96 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase.
Gene Name:
MMP3
Uniprot ID:
P08254
Molecular Weight:
53976.84 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 September 16, 2013 18:08