N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide
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Identification
- Generic Name
- N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide
- DrugBank Accession Number
- DB06945
- Background
N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide is a solid. This compound belongs to the diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. This substance is known to target a disintegrin and metalloproteinase with thrombospondin motifs 5.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 445.41
Monoisotopic: 445.080692618 - Chemical Formula
- C19H18F3NO6S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UA disintegrin and metalloproteinase with thrombospondin motifs 5 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 / Trifluoromethylbenzenes / Benzenesulfonyl compounds / Phenoxy compounds / Phenol ethers / Oxanes / Sulfones / Hydroxamic acids / Dialkyl ethers / Oxacyclic compounds show 7 more
- Substituents
- Alkyl fluoride / Alkyl halide / Aromatic heteromonocyclic compound / Benzenesulfonyl group / Carbonyl group / Carboxylic acid derivative / Dialkyl ether / Diaryl ether / Diphenylether / Ether show 19 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
- FOSWRYKPHVPIDJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H18F3NO6S/c20-19(21,22)13-1-3-14(4-2-13)29-15-5-7-16(8-6-15)30(26,27)18(17(24)23-25)9-11-28-12-10-18/h1-8,25H,9-12H2,(H,23,24)
- IUPAC Name
- N-hydroxy-4-{4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl}oxane-4-carboxamide
- SMILES
- ONC(=O)C1(CCOCC1)S(=O)(=O)C1=CC=C(OC2=CC=C(C=C2)C(F)(F)F)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9933197
- PubChem Substance
- 99443416
- ChemSpider
- 8108825
- BindingDB
- 50348671
- ChEMBL
- CHEMBL1229868
- ZINC
- ZINC000024177188
- PDBe Ligand
- 294
- PDB Entries
- 3b8z
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 0.0441 mg/mL ALOGPS logP 2.36 ALOGPS logP 2.51 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 8.66 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 100.21 m3·mol-1 Chemaxon Polarizability 38.91 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 + 0.9739 Blood Brain Barrier + 0.8865 Caco-2 permeable - 0.6119 P-glycoprotein substrate Non-substrate 0.6052 P-glycoprotein inhibitor I Inhibitor 0.5551 P-glycoprotein inhibitor II Non-inhibitor 0.808 Renal organic cation transporter Non-inhibitor 0.8 CYP450 2C9 substrate Non-substrate 0.7399 CYP450 2D6 substrate Non-substrate 0.7981 CYP450 3A4 substrate Substrate 0.5332 CYP450 1A2 substrate Non-inhibitor 0.691 CYP450 2C9 inhibitor Non-inhibitor 0.6678 CYP450 2D6 inhibitor Non-inhibitor 0.8613 CYP450 2C19 inhibitor Non-inhibitor 0.6224 CYP450 3A4 inhibitor Inhibitor 0.5432 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6834 Ames test Non AMES toxic 0.5611 Carcinogenicity Non-carcinogens 0.7036 Biodegradation Not ready biodegradable 0.9886 Rat acute toxicity 2.5365 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9652 hERG inhibition (predictor II) Inhibitor 0.5
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000b-2104900000-9060ba31feebf6c638ac Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udl-0009800000-749ceb1875e2a5c68a66 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-7219600000-e36bf796c74820911dd4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03dl-0002900000-69e6a1fd7b046a5bce1a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03dl-4932200000-fd5adf842b1f67949242 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-002s-7049200000-1255a6a36ddb65c2b265 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]- 196.66566 predictedDeepCCS 1.0 (2019) [M+H]+ 199.02367 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.11684 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Cleaves aggrecan, a cartilage proteoglycan, and may be involved in its turnover. May play an important role in the destruction of aggrecan in arthritic diseases. May play a role in proteolytic proc...
- Gene Name
- ADAMTS5
- Uniprot ID
- Q9UNA0
- Uniprot Name
- A disintegrin and metalloproteinase with thrombospondin motifs 5
- Molecular Weight
- 101716.955 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 21:17 / Updated at June 12, 2020 16:52