2-Phenylamino-Ethanesulfonic Acid

Identification

Name
2-Phenylamino-Ethanesulfonic Acid
Accession Number
DB02283
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 201.243
Monoisotopic: 201.045963913
Chemical Formula
C8H11NO3S
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCatabolite control protein ANot AvailableBacillus megaterium
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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Products

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Phenylalkylamines
Alternative Parents
Aniline and substituted anilines / Secondary alkylarylamines / Sulfonyls / Organosulfonic acids / Alkanesulfonic acids / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Alkanesulfonic acid / Aniline or substituted anilines / Aromatic homomonocyclic compound / Benzenoid / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxide / Organic oxygen compound / Organic sulfonic acid or derivatives / Organopnictogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
IAVHKMVGTPXJIC-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)
IUPAC Name
2-(phenylamino)ethane-1-sulfonic acid
SMILES
OS(=O)(=O)CCNC1=CC=CC=C1

References

General References
Not Available
PubChem Compound
446854
PubChem Substance
46508899
ChemSpider
394102
ZINC
ZINC000002170599
PDBe Ligand
171
PDB Entries
1sxg / 5uos

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 Solubility4.39 mg/mLALOGPS
logP-0.19ALOGPS
logP-0.068ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-1.1ChemAxon
pKa (Strongest Basic)4.66ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.94 m3·mol-1ChemAxon
Polarizability19.83 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7121
Blood Brain Barrier+0.873
Caco-2 permeable-0.6295
P-glycoprotein substrateNon-substrate0.8001
P-glycoprotein inhibitor INon-inhibitor0.8079
P-glycoprotein inhibitor IINon-inhibitor0.9376
Renal organic cation transporterNon-inhibitor0.848
CYP450 2C9 substrateNon-substrate0.809
CYP450 2D6 substrateNon-substrate0.8048
CYP450 3A4 substrateNon-substrate0.6899
CYP450 1A2 substrateNon-inhibitor0.8534
CYP450 2C9 inhibitorNon-inhibitor0.8932
CYP450 2D6 inhibitorNon-inhibitor0.9171
CYP450 2C19 inhibitorNon-inhibitor0.8959
CYP450 3A4 inhibitorNon-inhibitor0.9817
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9351
Ames testNon AMES toxic0.783
CarcinogenicityCarcinogens 0.5794
BiodegradationNot ready biodegradable0.6476
Rat acute toxicity1.6429 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.705
hERG inhibition (predictor II)Non-inhibitor0.7165
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

Targets

Kind
Protein
Organism
Bacillus megaterium
Pharmacological action
Unknown
General Function
Transcription factor activity, sequence-specific dna binding
Specific Function
Global transcriptional regulator of carbon catabolite repression (CCR) and carbon catabolite activation (CCA), which ensures optimal energy usage under diverse conditions.
Gene Name
ccpA
Uniprot ID
P46828
Uniprot Name
Catabolite control protein A
Molecular Weight
36644.465 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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 June 13, 2005 07:24 / Updated on July 02, 2020 07:14

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