N-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO-PYRAN-4-YL]-ACETAMIDE
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Identification
- Generic Name
- N-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO-PYRAN-4-YL]-ACETAMIDE
- DrugBank Accession Number
- DB08491
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 391.438
Monoisotopic: 391.108958099 - Chemical Formula
- C19H21NO6S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UInterstitial collagenase 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 / Oxanes / Sulfones / Hydroxamic acids / Oxacyclic compounds / Dialkyl ethers / Organopnictogen compounds show 4 more
- Substituents
- Aromatic heteromonocyclic compound / Benzenesulfonyl group / Carbonyl group / Carboxylic acid derivative / Dialkyl ether / Diaryl ether / Diphenylether / Ether / Hydrocarbon derivative / Hydroxamic acid show 14 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
- ARIRIZBKMKMEBD-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H21NO6S/c21-18(20-22)14-19(10-12-25-13-11-19)27(23,24)17-8-6-16(7-9-17)26-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,20,21)
- IUPAC Name
- N-hydroxy-2-[4-(4-phenoxybenzenesulfonyl)oxan-4-yl]acetamide
- SMILES
- ONC(=O)CC1(CCOCC1)S(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369
- PubChem Substance
- 99444962
- ChemSpider
- 4216
- BindingDB
- 50028942
- ChEMBL
- CHEMBL1235735
- ZINC
- ZINC000003873598
- PDBe Ligand
- RS2
- PDB Entries
- 966c
Clinical Trials
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 0.041 mg/mL ALOGPS logP 1.72 ALOGPS logP 1.56 Chemaxon logS -4 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 98.79 m3·mol-1 Chemaxon Polarizability 38.47 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 + 0.7961 Blood Brain Barrier + 0.8786 Caco-2 permeable - 0.6468 P-glycoprotein substrate Substrate 0.5843 P-glycoprotein inhibitor I Inhibitor 0.5441 P-glycoprotein inhibitor II Non-inhibitor 0.7406 Renal organic cation transporter Non-inhibitor 0.7302 CYP450 2C9 substrate Non-substrate 0.6898 CYP450 2D6 substrate Non-substrate 0.7958 CYP450 3A4 substrate Substrate 0.579 CYP450 1A2 substrate Non-inhibitor 0.743 CYP450 2C9 inhibitor Non-inhibitor 0.6434 CYP450 2D6 inhibitor Non-inhibitor 0.8655 CYP450 2C19 inhibitor Non-inhibitor 0.6593 CYP450 3A4 inhibitor Inhibitor 0.5991 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6808 Ames test Non AMES toxic 0.5714 Carcinogenicity Non-carcinogens 0.7326 Biodegradation Not ready biodegradable 0.9453 Rat acute toxicity 2.4596 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9587 hERG inhibition (predictor II) Inhibitor 0.5099
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-0009000000-418ac51b88f6fd6ff19f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0129000000-af63edb3fa4974c0a7c1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-015a-4139000000-9a7c56aa7ed9de2d0bbc Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-2149000000-d6ca823796aef32ba767 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00xs-1379000000-b86224816609df440b35 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-6932000000-9b6f326f9bb80b99c1af 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]- 184.73322 predictedDeepCCS 1.0 (2019) [M+H]+ 187.09123 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.40996 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsInterstitial collagenase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Cleaves collagens of types I, II, and III at one site in the helical domain. Also cleaves collagens of types VII and X. In case of HIV infection, interacts and cleaves the secreted viral Tat protei...
- Gene Name
- MMP1
- Uniprot ID
- P03956
- Uniprot Name
- Interstitial collagenase
- Molecular Weight
- 54006.61 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 September 15, 2010 21:32 / Updated at June 12, 2020 16:52