Identification
- Generic Name
- 3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID
- DrugBank Accession Number
- DB07746
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID (DB07746)
- Weight
- Average: 337.366
Monoisotopic: 337.0784069 - Chemical Formula
- C16H16FNO4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMethionine aminopeptidase 2 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.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 / Benzenesulfonyl compounds / Benzoic acids / Benzoyl derivatives / Toluenes / Fluorobenzenes / Organosulfonamides / Aryl fluorides / Vinylogous amides / Aminosulfonyl compounds show 8 more
- Substituents
- Aminosulfonyl compound / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Benzenesulfonamide / Benzenesulfonyl group / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carboxylic acid show 21 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
- MGUQWAOYPINSIT-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H16FNO4S/c1-3-11-4-9-14(15(10(11)2)16(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h4-9,18H,3H2,1-2H3,(H,19,20)
- IUPAC Name
- 3-ethyl-6-(4-fluorobenzenesulfonamido)-2-methylbenzoic acid
- SMILES
- CCC1=CC=C(NS(=O)(=O)C2=CC=C(F)C=C2)C(C(O)=O)=C1C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 23647763
- PubChem Substance
- 99444217
- ChemSpider
- 22377130
- BindingDB
- 17611
- ChEMBL
- CHEMBL230172
- ZINC
- ZINC000014965037
- PDBe Ligand
- F77
- PDB Entries
- 2ea2
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 0.0233 mg/mL ALOGPS logP 3.24 ALOGPS logP 3.73 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 3.91 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.47 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 85.05 m3·mol-1 Chemaxon Polarizability 33.25 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 + 0.9532 Blood Brain Barrier + 0.5 Caco-2 permeable - 0.5799 P-glycoprotein substrate Non-substrate 0.8013 P-glycoprotein inhibitor I Non-inhibitor 0.8639 P-glycoprotein inhibitor II Non-inhibitor 0.9012 Renal organic cation transporter Non-inhibitor 0.9485 CYP450 2C9 substrate Non-substrate 0.6366 CYP450 2D6 substrate Non-substrate 0.8428 CYP450 3A4 substrate Non-substrate 0.695 CYP450 1A2 substrate Non-inhibitor 0.7316 CYP450 2C9 inhibitor Non-inhibitor 0.5938 CYP450 2D6 inhibitor Non-inhibitor 0.8844 CYP450 2C19 inhibitor Non-inhibitor 0.6509 CYP450 3A4 inhibitor Non-inhibitor 0.783 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6497 Ames test Non AMES toxic 0.7564 Carcinogenicity Non-carcinogens 0.6125 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4818 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9788 hERG inhibition (predictor II) Non-inhibitor 0.8249
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Poly(a) rna binding
- Specific Function
- Cotranslationally removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala...
- Gene Name
- METAP2
- Uniprot ID
- P50579
- Uniprot Name
- Methionine aminopeptidase 2
- Molecular Weight
- 52891.145 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 21:25 / Updated at June 12, 2020 16:52