(2R)-N-{4-[Ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
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Identification
- Generic Name
- (2R)-N-{4-[Ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
- DrugBank Accession Number
- DB08609
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 430.441
Monoisotopic: 430.117412475 - Chemical Formula
- C19H21F3N2O4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U[Pyruvate dehydrogenase [lipoamide]] kinase isozyme 2, mitochondrial 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 sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Sulfanilides
- Direct Parent
- Sulfanilides
- Alternative Parents
- Benzenesulfonamides / Anilides / Benzenesulfonyl compounds / N-arylamides / Toluenes / Organosulfonamides / Tertiary alcohols / Aminosulfonyl compounds / Fluorohydrins / Secondary carboxylic acid amides show 6 more
- Substituents
- Alcohol / Alkyl fluoride / Alkyl halide / Aminosulfonyl compound / Anilide / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Carbonyl group / Carboxamide group show 22 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SHEIQJGQDUYUBE-GOSISDBHSA-N
- InChI
- InChI=1S/C19H21F3N2O4S/c1-4-24(14-8-6-5-7-9-14)29(27,28)15-10-11-16(13(2)12-15)23-17(25)18(3,26)19(20,21)22/h5-12,26H,4H2,1-3H3,(H,23,25)/t18-/m1/s1
- IUPAC Name
- N-{4-[ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
- SMILES
- [H]N(C(=O)C(C)(O)C(F)(F)F)C1=C(C)C=C(C=C1)S(=O)(=O)N(CC)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6102762
- PubChem Substance
- 99445080
- ChemSpider
- 4810270
- ZINC
- ZINC000001547315
- PDBe Ligand
- TF2
- PDB Entries
- 2bu6
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 0.00734 mg/mL ALOGPS logP 3.17 ALOGPS logP 3.58 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 9.45 Chemaxon pKa (Strongest Basic) -5.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 86.71 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 104.05 m3·mol-1 Chemaxon Polarizability 40.26 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 + 0.9928 Blood Brain Barrier + 0.6549 Caco-2 permeable - 0.5914 P-glycoprotein substrate Non-substrate 0.6355 P-glycoprotein inhibitor I Non-inhibitor 0.6799 P-glycoprotein inhibitor II Inhibitor 0.6047 Renal organic cation transporter Non-inhibitor 0.9505 CYP450 2C9 substrate Non-substrate 0.5755 CYP450 2D6 substrate Non-substrate 0.8169 CYP450 3A4 substrate Non-substrate 0.5556 CYP450 1A2 substrate Non-inhibitor 0.7909 CYP450 2C9 inhibitor Inhibitor 0.622 CYP450 2D6 inhibitor Non-inhibitor 0.8014 CYP450 2C19 inhibitor Inhibitor 0.6414 CYP450 3A4 inhibitor Inhibitor 0.6999 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.696 Ames test Non AMES toxic 0.689 Carcinogenicity Non-carcinogens 0.5138 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3824 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9974 hERG inhibition (predictor II) Non-inhibitor 0.7613
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0100900000-b0cc956b4341568ec315 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-964e6660ef9a47fa324e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0089-0601900000-b7d2f17658f6daa31011 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-3900100000-08c6cb6707715713ba95 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01bc-9621000000-0f7b5610df7dfe6122a4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-6982000000-1b3d0b180087a451f1db 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]- 195.90413 predictedDeepCCS 1.0 (2019) [M+H]+ 198.29968 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.89104 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Pyruvate dehydrogenase (acetyl-transferring) kinase activity
- Specific Function
- Kinase that plays a key role in the regulation of glucose and fatty acid metabolism and homeostasis via phosphorylation of the pyruvate dehydrogenase subunits PDHA1 and PDHA2. This inhibits pyruvat...
- Gene Name
- PDK2
- Uniprot ID
- Q15119
- Uniprot Name
- [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial
- Molecular Weight
- 46153.39 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 21:33 / Updated at June 12, 2020 16:52