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Identification
Name(4-ETHYLPHENYL)SULFAMIC ACID
Accession NumberDB08678
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 201.243
Monoisotopic: 201.045963913
Chemical FormulaC8H11NO3S
InChI KeyHXARYYGNSVTEFC-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Receptor-type tyrosine-protein phosphatase betaProteinunknownNot AvailableHumanP23467 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassSulfanilides
Direct ParentSulfanilides
Alternative Parents
Substituents
  • Sulfanilide
  • Sulfuric acid monoamide
  • Organic sulfuric acid or derivatives
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot 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 dephosphorylation of TEK/TIE2, CDH5/VE-cadherin and KDR/VEGFR-2. Regulates angiopoietin-TIE2 signaling in endothelial cells. Acts as a negative regulator of TIE2, and controls TIE2 driven endothelial cell...
Gene Name:
PTPRB
Uniprot ID:
P23467
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 ]
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Drug created on September 15, 2010 15:33 / Updated on August 17, 2016 12:24