4-(2-Aminoethyl)Benzenesulfonyl Fluoride
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Identification
- Generic Name
- 4-(2-Aminoethyl)Benzenesulfonyl Fluoride
- DrugBank Accession Number
- DB07347
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 203.234
Monoisotopic: 203.041627464 - Chemical Formula
- C8H10FNO2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlyceraldehyde-3-phosphate dehydrogenase Not Available Humans UV-type proton ATPase subunit B, brain isoform 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenethylamines
- Direct Parent
- Phenethylamines
- Alternative Parents
- Benzenesulfonyl compounds / 2-arylethylamines / Aralkylamines / Sulfonyls / Sulfonyl fluorides / Organosulfonic acids and derivatives / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- 2-arylethylamine / Amine / Aralkylamine / Aromatic homomonocyclic compound / Benzenesulfonyl group / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organic sulfonic acid or derivatives
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- F5D36L5354
- CAS number
- 34284-75-8
- InChI Key
- MGSKVZWGBWPBTF-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
- IUPAC Name
- 4-(2-aminoethyl)benzene-1-sulfonyl fluoride
- SMILES
- NCCC1=CC=C(C=C1)S(F)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1701
- PubChem Substance
- 99443818
- ChemSpider
- 1638
- BindingDB
- 50398077
- ChEMBL
- CHEMBL1096339
- ZINC
- ZINC000008034834
- PDBe Ligand
- AES
- Wikipedia
- AEBSF
- PDB Entries
- 2ajc / 2b4r / 2b4t / 2oua / 2pfe / 3b2q / 3eiu / 3n33 / 3pro / 3ssa … show 13 more
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 0.385 mg/mL ALOGPS logP 1.42 ALOGPS logP 1.05 Chemaxon logS -2.7 ALOGPS pKa (Strongest Basic) 9.62 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 60.16 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 48.85 m3·mol-1 Chemaxon Polarizability 19.28 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 + 0.9964 Blood Brain Barrier + 0.9656 Caco-2 permeable - 0.5451 P-glycoprotein substrate Non-substrate 0.8423 P-glycoprotein inhibitor I Non-inhibitor 0.8134 P-glycoprotein inhibitor II Non-inhibitor 0.8994 Renal organic cation transporter Non-inhibitor 0.738 CYP450 2C9 substrate Non-substrate 0.806 CYP450 2D6 substrate Non-substrate 0.7262 CYP450 3A4 substrate Non-substrate 0.6647 CYP450 1A2 substrate Inhibitor 0.9107 CYP450 2C9 inhibitor Non-inhibitor 0.907 CYP450 2D6 inhibitor Inhibitor 0.8932 CYP450 2C19 inhibitor Non-inhibitor 0.9025 CYP450 3A4 inhibitor Non-inhibitor 0.8309 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.584 Ames test Non AMES toxic 0.6704 Carcinogenicity Non-carcinogens 0.6092 Biodegradation Ready biodegradable 0.7533 Rat acute toxicity 2.4452 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8499 hERG inhibition (predictor II) Non-inhibitor 0.7613
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00si-7900000000-f8fa0f8edb7d9f719cf2 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f79-0950000000-3620d6786506c8e6974f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0ue9-0590000000-79cadfc8cb4d739695cb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-58b131c111ed520ae00e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0190000000-f50af4b6f8c69b9a8dd9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udl-8900000000-6651da6f96ddefe95c22 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01q9-9000000000-26b05549bc620be05b60 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]- 140.1663 predictedDeepCCS 1.0 (2019) [M+H]+ 143.99367 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.16042 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlyceraldehyde-3-phosphate dehydrogenase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Peptidyl-cysteine s-nitrosylase activity
- Specific Function
- Has both glyceraldehyde-3-phosphate dehydrogenase and nitrosylase activities, thereby playing a role in glycolysis and nuclear functions, respectively. Participates in nuclear events including tran...
- Gene Name
- GAPDH
- Uniprot ID
- P04406
- Uniprot Name
- Glyceraldehyde-3-phosphate dehydrogenase
- Molecular Weight
- 36053.0 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
- Proton-transporting atpase activity, rotational mechanism
- Specific Function
- Non-catalytic subunit of the peripheral V1 complex of vacuolar ATPase. V-ATPase is responsible for acidifying a variety of intracellular compartments in eukaryotic cells.
- Gene Name
- ATP6V1B2
- Uniprot ID
- P21281
- Uniprot Name
- V-type proton ATPase subunit B, brain isoform
- Molecular Weight
- 56500.21 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