(4-ETHYLPHENYL)SULFAMIC ACID

Identification

Name
(4-ETHYLPHENYL)SULFAMIC ACID
Accession Number
DB08678
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 201.243
Monoisotopic: 201.045963913
Chemical Formula
C8H11NO3S
InChI Key
HXARYYGNSVTEFC-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO3S/c1-2-7-3-5-8(6-4-7)9-13(10,11)12/h3-6,9H,2H2,1H3,(H,10,11,12)
IUPAC Name
N-(4-ethylphenyl)sulfamic acid
SMILES
CCC1=CC=C(NS(O)(=O)=O)C=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UReceptor-type tyrosine-protein phosphatase betaNot 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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
9547998
PubChem Substance
99445149
ChemSpider
7826924
HET
UA5
PDB Entries
2i5x

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 Solubility1.3 mg/mLALOGPS
logP0.59ALOGPS
logP1.42ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)-0.95ChemAxon
pKa (Strongest Basic)-9.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.62 m3·mol-1ChemAxon
Polarizability19.85 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9887
Blood Brain Barrier+0.9491
Caco-2 permeable-0.5807
P-glycoprotein substrateNon-substrate0.847
P-glycoprotein inhibitor INon-inhibitor0.909
P-glycoprotein inhibitor IINon-inhibitor0.9332
Renal organic cation transporterNon-inhibitor0.9486
CYP450 2C9 substrateNon-substrate0.7992
CYP450 2D6 substrateNon-substrate0.8323
CYP450 3A4 substrateNon-substrate0.7415
CYP450 1A2 substrateNon-inhibitor0.7284
CYP450 2C9 inhibitorNon-inhibitor0.8481
CYP450 2D6 inhibitorNon-inhibitor0.9115
CYP450 2C19 inhibitorNon-inhibitor0.815
CYP450 3A4 inhibitorNon-inhibitor0.9926
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9115
Ames testNon AMES toxic0.812
CarcinogenicityCarcinogens 0.7256
BiodegradationNot ready biodegradable0.9695
Rat acute toxicity1.6609 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7123
hERG inhibition (predictor II)Non-inhibitor0.8717
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 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
Sulfuric acid monoamides / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Sulfanilide / Sulfuric acid monoamide / Organic sulfuric acid or derivatives / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Organonitrogen compound / Aromatic homomonocyclic compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Transmembrane receptor protein tyrosine phosphatase activity
Specific Function
Plays an important role in blood vessel remodeling and angiogenesis. Not necessary for the initial formation of blood vessels, but is essential for their maintenance and remodeling. Can induce deph...
Gene Name
PTPRB
Uniprot ID
P23467
Uniprot Name
Receptor-type tyrosine-protein phosphatase beta
Molecular Weight
224299.74 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 15:33 / Updated on December 01, 2017 16:08