(2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYDROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE
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Identification
- Generic Name
- (2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYDROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE
- DrugBank Accession Number
- DB07290
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 346.374
Monoisotopic: 346.099870623 - Chemical Formula
- C14H19FN2O5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULethal factor Not Available Bacillus anthracis - 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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonamides
- Direct Parent
- Benzenesulfonamides
- Alternative Parents
- Alpha amino acids and derivatives / Benzenesulfonyl compounds / Toluenes / Fluorobenzenes / Oxanes / Organosulfonamides / Aryl fluorides / Aminosulfonyl compounds / Hydroxamic acids / Oxacyclic compounds show 7 more
- Substituents
- Alpha-amino acid or derivatives / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Benzenesulfonamide / Benzenesulfonyl group / Carbonyl group / Carboxylic acid derivative / Dialkyl ether show 23 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
- LUCFRFDOOYLALP-CYBMUJFWSA-N
- InChI
- InChI=1S/C14H19FN2O5S/c1-9-8-11(2-3-12(9)15)23(20,21)17-13(14(18)16-19)10-4-6-22-7-5-10/h2-3,8,10,13,17,19H,4-7H2,1H3,(H,16,18)/t13-/m1/s1
- IUPAC Name
- (2R)-2-(4-fluoro-3-methylbenzenesulfonamido)-N-hydroxy-2-(oxan-4-yl)acetamide
- SMILES
- [H][C@@](NS(=O)(=O)C1=CC(C)=C(F)C=C1)(C1CCOCC1)C(=O)NO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369384
- PubChem Substance
- 99443761
- ChemSpider
- 3571962
- BindingDB
- 8503
- ChEMBL
- CHEMBL204593
- ZINC
- ZINC000003818457
- PDBe Ligand
- 915
- PDB Entries
- 1yqy
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 1.16 mg/mL ALOGPS logP 0.12 ALOGPS logP 0.76 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 8.68 Chemaxon pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 104.73 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 81.08 m3·mol-1 Chemaxon Polarizability 32.84 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7826 Blood Brain Barrier - 0.6963 Caco-2 permeable - 0.6156 P-glycoprotein substrate Substrate 0.6174 P-glycoprotein inhibitor I Non-inhibitor 0.5494 P-glycoprotein inhibitor II Non-inhibitor 0.9838 Renal organic cation transporter Non-inhibitor 0.9157 CYP450 2C9 substrate Non-substrate 0.6038 CYP450 2D6 substrate Non-substrate 0.8053 CYP450 3A4 substrate Non-substrate 0.5588 CYP450 1A2 substrate Non-inhibitor 0.775 CYP450 2C9 inhibitor Non-inhibitor 0.6427 CYP450 2D6 inhibitor Non-inhibitor 0.8762 CYP450 2C19 inhibitor Non-inhibitor 0.5772 CYP450 3A4 inhibitor Non-inhibitor 0.7271 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8092 Ames test Non AMES toxic 0.6022 Carcinogenicity Non-carcinogens 0.8001 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5334 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9684 hERG inhibition (predictor II) Inhibitor 0.5
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-054o-4692000000-7d2d7d1b71cc423ddbe4 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0119000000-55977906421e5ac2586f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03dj-0109000000-68386794b390ee6e7a3e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-1390000000-77209a3140c0a59f44b2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03xr-2297000000-322889fb5aa21b9acb6e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0btd-5902000000-ab9f482e6e26898d1a09 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0mvl-6944000000-93bf9e28f22832de74cf 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]- 169.74536 predictedDeepCCS 1.0 (2019) [M+H]+ 172.14091 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.49843 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLethal factor
- Kind
- Protein
- Organism
- Bacillus anthracis
- Pharmacological action
- Unknown
- General Function
- Metallopeptidase activity
- Specific Function
- One of the three proteins composing the anthrax toxin, the agent which infects many mammalian species and that may cause death. LF is the lethal factor that, when associated with PA, causes death. ...
- Gene Name
- lef
- Uniprot ID
- P15917
- Uniprot Name
- Lethal factor
- Molecular Weight
- 93769.58 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 21:20 / Updated at June 12, 2020 16:52