4-(2-Aminoethyl)Benzenesulfonyl Fluoride

Identification

Name
4-(2-Aminoethyl)Benzenesulfonyl Fluoride
Accession Number
DB07347
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
34284-75-8
Weight
Average: 203.234
Monoisotopic: 203.041627464
Chemical Formula
C8H10FNO2S
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlyceraldehyde-3-phosphate dehydrogenaseNot AvailableHuman
UV-type proton ATPase subunit B, brain isoformNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteractionDrug group
AbacavirThe serum concentration of Abacavir can be decreased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved, Investigational
AlfuzosinThe serum concentration of Alfuzosin can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved, Investigational
Ambroxol acefyllinateThe serum concentration of Ambroxol acefyllinate can be decreased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Experimental, Investigational
AmineptineThe serum concentration of Amineptine can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Illicit, Withdrawn
AminophyllineThe serum concentration of Aminophylline can be decreased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved
AmitriptylineThe serum concentration of Amitriptyline can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved
AmitriptylinoxideThe serum concentration of Amitriptylinoxide can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved, Investigational
AmoxapineThe serum concentration of Amoxapine can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved
BoceprevirThe serum concentration of 4-(2-Aminoethyl)Benzenesulfonyl Fluoride can be decreased when it is combined with Boceprevir.Approved, Withdrawn
ButriptylineThe serum concentration of Butriptyline can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved
ClarithromycinThe therapeutic efficacy of Clarithromycin can be decreased when used in combination with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved
ClomipramineThe serum concentration of Clomipramine can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved, Investigational, Vet Approved
CyclophosphamideThe risk or severity of adverse effects can be increased when 4-(2-Aminoethyl)Benzenesulfonyl Fluoride is combined with Cyclophosphamide.Approved, Investigational
DelavirdineThe serum concentration of Delavirdine can be decreased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved
DesipramineThe serum concentration of Desipramine can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved, Investigational
DibenzepinThe serum concentration of Dibenzepin can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Experimental
DiethylstilbestrolThe serum concentration of Diethylstilbestrol can be decreased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved, Investigational
DigoxinThe serum concentration of Digoxin can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved
DihydroergotamineThe serum concentration of Dihydroergotamine can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved, Investigational
DimetacrineThe serum concentration of Dimetacrine can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved, Withdrawn
DosulepinThe serum concentration of Dosulepin can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved
DyphyllineThe serum concentration of Dyphylline can be decreased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved
Ergoloid mesylateThe serum concentration of Ergoloid mesylate can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved
ErgonovineThe serum concentration of Ergonovine can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved
ErgotamineThe serum concentration of Ergotamine can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved
Estradiol cypionateThe serum concentration of Estradiol cypionate can be decreased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved, Investigational, Vet Approved
Estradiol valerateThe serum concentration of Estradiol valerate can be decreased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved, Investigational, Vet Approved
EtravirineThe serum concentration of Etravirine can be decreased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved
GarlicThe serum concentration of 4-(2-Aminoethyl)Benzenesulfonyl Fluoride can be decreased when it is combined with Garlic.Approved, Nutraceutical
IprindoleThe serum concentration of Iprindole can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Experimental
LofepramineThe serum concentration of Lofepramine can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Experimental
MelitracenThe serum concentration of Melitracen can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Experimental, Investigational
MestranolThe serum concentration of Mestranol can be decreased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved
MethylergometrineThe serum concentration of Methylergometrine can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved
MidazolamThe serum concentration of Midazolam can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved, Illicit
NefazodoneThe serum concentration of Nefazodone can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved, Withdrawn
OpipramolThe serum concentration of Opipramol can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Investigational
PethidineThe risk or severity of adverse effects can be increased when 4-(2-Aminoethyl)Benzenesulfonyl Fluoride is combined with Pethidine.Approved
ProtriptylineThe serum concentration of Protriptyline can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved
RiociguatThe serum concentration of Riociguat can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved
St. John's WortThe metabolism of 4-(2-Aminoethyl)Benzenesulfonyl Fluoride can be increased when combined with St. John's Wort.Approved, Investigational, Nutraceutical
TacrolimusThe metabolism of Tacrolimus can be decreased when combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved, Investigational
TemsirolimusThe risk or severity of adverse effects can be increased when 4-(2-Aminoethyl)Benzenesulfonyl Fluoride is combined with Temsirolimus.Approved
TianeptineThe serum concentration of Tianeptine can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved, Investigational
TipranavirThe serum concentration of 4-(2-Aminoethyl)Benzenesulfonyl Fluoride can be decreased when it is combined with Tipranavir.Approved, Investigational
TriazolamThe serum concentration of Triazolam can be increased when it is combined with 4-(2-Aminoethyl)Benzenesulfonyl Fluoride.Approved, Investigational
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
1701
PubChem Substance
99443818
ChemSpider
1638
BindingDB
50398077
ChEMBL
CHEMBL1096339
HET
AES
Wikipedia
AEBSF
PDB Entries
2ajc / 2b4r / 2b4t / 2oua / 2pfe / 3b2q / 3eiu / 3n33 / 3pro / 3ssa
show 9 more

Clinical Trials

Clinical Trials
Not Available

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)9.28ChemAxon
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Phenethylamine / Benzenesulfonyl group / 2-arylethylamine / Aralkylamine / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives / Sulfonyl fluoride / Sulfonyl halide / Sulfonyl / Organonitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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. [PubMed:10592235]
Kind
Protein
Organism
Human
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. [PubMed:10592235]

Drug created on September 15, 2010 15:20 / Updated on August 02, 2018 05:48