Identification
- Generic Name
- N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE
- DrugBank Accession Number
- DB08155
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE (DB08155)
- Weight
- Average: 242.295
Monoisotopic: 242.072513014 - Chemical Formula
- C10H14N2O3S
- 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 UCarbonic anhydrase 1 Not Available Humans UCarbonic anhydrase 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 n-acetyl-2-arylethylamines. These are compounds containing an acetamide group that is N-linked to an arylethylamine.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Carboxylic acid derivatives
- Direct Parent
- N-acetyl-2-arylethylamines
- Alternative Parents
- Benzenesulfonamides / Benzenesulfonyl compounds / Organosulfonamides / Aminosulfonyl compounds / Secondary carboxylic acid amides / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Carbonyl group / Hydrocarbon derivative / Monocyclic benzene moiety / N-acetyl-2-arylethylamine / Organic nitrogen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IIMGUEXQORZTID-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H14N2O3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)(H2,11,14,15)
- IUPAC Name
- N-[2-(4-sulfamoylphenyl)ethyl]acetamide
- SMILES
- CC(=O)NCCC1=CC=C(C=C1)S(N)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 745994
- PubChem Substance
- 99444626
- ChemSpider
- 652268
- ZINC
- ZINC000000188952
- PDBe Ligand
- M25
- PDB Entries
- 2nmx / 2nns / 5r4m / 5r8c / 8b72
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 1.29 mg/mL ALOGPS logP 0.13 ALOGPS logP -0.19 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 10.22 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 89.26 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 60.89 m3·mol-1 Chemaxon Polarizability 24.64 Å3 Chemaxon Number of Rings 1 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 + 0.9954 Blood Brain Barrier + 0.9844 Caco-2 permeable - 0.6791 P-glycoprotein substrate Non-substrate 0.6637 P-glycoprotein inhibitor I Non-inhibitor 0.962 P-glycoprotein inhibitor II Non-inhibitor 0.8888 Renal organic cation transporter Non-inhibitor 0.8427 CYP450 2C9 substrate Non-substrate 0.6648 CYP450 2D6 substrate Non-substrate 0.8591 CYP450 3A4 substrate Non-substrate 0.7023 CYP450 1A2 substrate Non-inhibitor 0.922 CYP450 2C9 inhibitor Non-inhibitor 0.876 CYP450 2D6 inhibitor Non-inhibitor 0.8543 CYP450 2C19 inhibitor Non-inhibitor 0.8272 CYP450 3A4 inhibitor Non-inhibitor 0.9268 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8344 Ames test Non AMES toxic 0.8262 Carcinogenicity Non-carcinogens 0.8315 Biodegradation Not ready biodegradable 0.868 Rat acute toxicity 2.0439 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.981 hERG inhibition (predictor II) Non-inhibitor 0.9452
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
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Reversible hydration of carbon dioxide. Can hydrates cyanamide to urea.
- Gene Name
- CA1
- Uniprot ID
- P00915
- Uniprot Name
- Carbonic anhydrase 1
- Molecular Weight
- 28870.0 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion in...
- Gene Name
- CA2
- Uniprot ID
- P00918
- Uniprot Name
- Carbonic anhydrase 2
- Molecular Weight
- 29245.895 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 21:28 / Updated at June 12, 2020 16:52