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Identification
Name2-{4-[4-(4-Chloro-Phenoxy)-Benzenesulfonyl]-Tetrahydro-Pyran-4-Yl}-N-Hydroxy-Acetamide
Accession NumberDB02049  (EXPT00849)
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: 425.883
Monoisotopic: 425.069985774
Chemical FormulaC19H20ClNO6S
InChI KeyQOPFTBAEAJQKSY-UHFFFAOYSA-N
InChI
InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)19(13-18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
IUPAC Name
2-{4-[4-(4-chlorophenoxy)benzenesulfonyl]oxan-4-yl}-N-hydroxyacetamide
SMILES
ONC(=O)CC1(CCOCC1)S(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Collagenase 3ProteinunknownNot AvailableHumanP45452 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 Entries
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8267
Blood Brain Barrier+0.8536
Caco-2 permeable-0.6262
P-glycoprotein substrateSubstrate0.5803
P-glycoprotein inhibitor IInhibitor0.5841
P-glycoprotein inhibitor IINon-inhibitor0.744
Renal organic cation transporterNon-inhibitor0.7358
CYP450 2C9 substrateNon-substrate0.6956
CYP450 2D6 substrateNon-substrate0.7982
CYP450 3A4 substrateSubstrate0.6144
CYP450 1A2 substrateNon-inhibitor0.6866
CYP450 2C9 inhibitorNon-inhibitor0.5959
CYP450 2D6 inhibitorNon-inhibitor0.8263
CYP450 2C19 inhibitorNon-inhibitor0.5422
CYP450 3A4 inhibitorInhibitor0.788
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.627
Ames testNon AMES toxic0.5688
CarcinogenicityNon-carcinogens0.7088
BiodegradationNot ready biodegradable0.9822
Rat acute toxicity2.5368 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9428
hERG inhibition (predictor II)Inhibitor0.5439
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 Solubility0.0124 mg/mLALOGPS
logP2.36ALOGPS
logP2.16ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)8.89ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area101.93 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity103.59 m3·mol-1ChemAxon
Polarizability40.75 Å3ChemAxon
Number of Rings3ChemAxon
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 diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Diaryl ether
  • Halobenzene
  • Chlorobenzene
  • Oxane
  • Saccharide
  • Aryl halide
  • Aryl chloride
  • Sulfonyl
  • Sulfone
  • Hydroxamic acid
  • Carboxamide group
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Plays a role in the degradation of extracellular matrix proteins including fibrillar collagen, fibronectin, TNC and ACAN. Cleaves triple helical collagens, including type I, type II and type III collagen, but has the highest activity with soluble type II collagen. Can also degrade collagen type IV, type XIV and type X. May also function by activating or degrading key regulatory proteins, such a...
Gene Name:
MMP13
Uniprot ID:
P45452
Molecular Weight:
53819.32 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 June 13, 2005 07:24 / Updated on August 17, 2016 12:23