Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 2-{4-[4-(4-Chloro-Phenoxy)-Benzenesulfonyl]-Tetrahydro-Pyran-4-Yl}-N-Hydroxy-Acetamide
- DrugBank Accession Number
- DB02049
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-{4-[4-(4-Chloro-Phenoxy)-Benzenesulfonyl]-Tetrahydro-Pyran-4-Yl}-N-Hydroxy-Acetamide (DB02049)
- Weight
- Average: 425.883
Monoisotopic: 425.069985774 - Chemical Formula
- C19H20ClNO6S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UCollagenase 3 Not Available Humans - 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
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
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This 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.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylethers
- Direct Parent
- Diphenylethers
- Alternative Parents
- Diarylethers / Benzenesulfonyl compounds / Phenoxy compounds / Phenol ethers / Chlorobenzenes / Oxanes / Aryl chlorides / Sulfones / Hydroxamic acids / Oxacyclic compounds show 7 more
- Substituents
- Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Benzenesulfonyl group / Carbonyl group / Carboxylic acid derivative / Chlorobenzene / Dialkyl ether / Diaryl ether / Diphenylether show 20 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QOPFTBAEAJQKSY-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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5111
- PubChem Substance
- 46508760
- ChemSpider
- 4931
- BindingDB
- 50146636
- ChEMBL
- CHEMBL93687
- ZINC
- ZINC000003821624
- PDBe Ligand
- CBP
- PDB Entries
- 1cxv / 456c
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 0.0124 mg/mL ALOGPS logP 2.36 ALOGPS logP 2.16 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 8.89 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 101.93 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 103.59 m3·mol-1 Chemaxon Polarizability 40.75 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8267 Blood Brain Barrier + 0.8536 Caco-2 permeable - 0.6262 P-glycoprotein substrate Substrate 0.5803 P-glycoprotein inhibitor I Inhibitor 0.5841 P-glycoprotein inhibitor II Non-inhibitor 0.744 Renal organic cation transporter Non-inhibitor 0.7358 CYP450 2C9 substrate Non-substrate 0.6956 CYP450 2D6 substrate Non-substrate 0.7982 CYP450 3A4 substrate Substrate 0.6144 CYP450 1A2 substrate Non-inhibitor 0.6866 CYP450 2C9 inhibitor Non-inhibitor 0.5959 CYP450 2D6 inhibitor Non-inhibitor 0.8263 CYP450 2C19 inhibitor Non-inhibitor 0.5422 CYP450 3A4 inhibitor Inhibitor 0.788 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.627 Ames test Non AMES toxic 0.5688 Carcinogenicity Non-carcinogens 0.7088 Biodegradation Not ready biodegradable 0.9822 Rat acute toxicity 2.5368 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9428 hERG inhibition (predictor II) Inhibitor 0.5439
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0006900000-0f84e17938f5a32fc89d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-2133900000-42768d06f3ac185ad738 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0v01-6249300000-1a1ab9c4587538804ec2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-7059100000-305f80b9e1086f0b7c38 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0kh9-2159100000-3a78b29733c368015f62 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9635100000-702a0320df3b96ea2bc3 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.61147 predictedDeepCCS 1.0 (2019) [M+H]+ 190.96947 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.5579 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General 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 as TGFB1 and CCN2. Plays a role in wound healing, tissue remodeling, cartilage degradation, bone development, bone mineralization and ossification. Required for normal embryonic bone development and ossification. Plays a role in the healing of bone fractures via endochondral ossification. Plays a role in wound healing, probably by a mechanism that involves proteolytic activation of TGFB1 and degradation of CCN2. Plays a role in keratinocyte migration during wound healing. May play a role in cell migration and in tumor cell invasion
- Specific Function
- calcium ion binding
- Gene Name
- MMP13
- Uniprot ID
- P45452
- Uniprot Name
- Collagenase 3
- Molecular Weight
- 53819.32 Da
References
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52