NAV

(4-ETHYLPHENYL)SULFAMIC ACID

Identification

Generic Name
(4-ETHYLPHENYL)SULFAMIC ACID
DrugBank Accession Number
DB08678
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 201.243
Monoisotopic: 201.045963913
Chemical Formula
C8H11NO3S
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UReceptor-type tyrosine-protein phosphatase betaNot 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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
Not Available
Chemical TaxonomyProvided by Classyfire
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
Aromatic homomonocyclic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organic sulfuric acid or derivatives / Organonitrogen compound / Organopnictogen compound / Sulfanilide / Sulfuric acid monoamide
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
9547998
PubChem Substance
99445149
ChemSpider
7826924
ZINC
ZINC000016052169
PDBe Ligand
UA5
PDB Entries
2i5x

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 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-MSsplash10-00di-2910000000-b5ddb08eb0da8e91d9c8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0190000000-539e9043b14e2d7219d3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0190000000-89ff724da2f6bfb495b2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-1960000000-44c0e034782726ab4852
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-d59a3c23d249ec7ae9b7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-bc4ffac06501e6f356b4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-9300000000-025d33248a535d1f38c1
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]-138.05084
predicted
DeepCCS 1.0 (2019)
[M+H]+140.4464
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.24236
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Receptor-type tyrosine-protein phosphatase beta
Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 15, 2010 21:33 / Updated at June 12, 2020 16:52