NAV

4-(2-Aminoethyl)Benzenesulfonyl Fluoride

Identification

Generic Name
4-(2-Aminoethyl)Benzenesulfonyl Fluoride
DrugBank Accession Number
DB07347
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 203.234
Monoisotopic: 203.041627464
Chemical Formula
C8H10FNO2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGlyceraldehyde-3-phosphate dehydrogenaseNot AvailableHumans
UV-type proton ATPase subunit B, brain isoformNot AvailableHumans
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
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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
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 14 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.385 mg/mLALOGPS
logP1.42ALOGPS
logP1.05Chemaxon
logS-2.7ALOGPS
pKa (Strongest Basic)9.62Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area60.16 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity48.85 m3·mol-1Chemaxon
Polarizability19.28 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9964
Blood Brain Barrier+0.9656
Caco-2 permeable-0.5451
P-glycoprotein substrateNon-substrate0.8423
P-glycoprotein inhibitor INon-inhibitor0.8134
P-glycoprotein inhibitor IINon-inhibitor0.8994
Renal organic cation transporterNon-inhibitor0.738
CYP450 2C9 substrateNon-substrate0.806
CYP450 2D6 substrateNon-substrate0.7262
CYP450 3A4 substrateNon-substrate0.6647
CYP450 1A2 substrateInhibitor0.9107
CYP450 2C9 inhibitorNon-inhibitor0.907
CYP450 2D6 inhibitorInhibitor0.8932
CYP450 2C19 inhibitorNon-inhibitor0.9025
CYP450 3A4 inhibitorNon-inhibitor0.8309
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.584
Ames testNon AMES toxic0.6704
CarcinogenicityNon-carcinogens0.6092
BiodegradationReady biodegradable0.7533
Rat acute toxicity2.4452 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8499
hERG inhibition (predictor II)Non-inhibitor0.7613
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00si-7900000000-f8fa0f8edb7d9f719cf2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f79-0950000000-3620d6786506c8e6974f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-0590000000-79cadfc8cb4d739695cb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-58b131c111ed520ae00e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0190000000-f50af4b6f8c69b9a8dd9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udl-8900000000-6651da6f96ddefe95c22
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q9-9000000000-26b05549bc620be05b60
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-140.1663
predicted
DeepCCS 1.0 (2019)
[M+H]+143.99367
predicted
DeepCCS 1.0 (2019)
[M+Na]+153.16042
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Glyceraldehyde-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
  1. 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]
Details2. V-type proton ATPase subunit B, brain isoform
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
  1. 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