NAV

2-Phenylamino-Ethanesulfonic Acid

Identification

Generic Name
2-Phenylamino-Ethanesulfonic Acid
DrugBank Accession Number
DB02283
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
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Pharmacology

Indication

Not Available

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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
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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 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
Affected organisms
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-MSsplash10-0avi-9800000000-395b190575f7bda9d48c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0690000000-0c11a74980046f8301a2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1090000000-870dfe0777608486d4e6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1900000000-11c1a03020b9f2c615ba
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-8090000000-da0323fb2552f54bb2e2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9100000000-bd6eade09ed7e86fa910
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-2869f2b4def4220d2967
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]-149.7554644
predicted
DarkChem Lite v0.1.0
[M-H]-134.49013
predicted
DeepCCS 1.0 (2019)
[M+H]+150.1414644
predicted
DarkChem Lite v0.1.0
[M+H]+137.09244
predicted
DeepCCS 1.0 (2019)
[M+Na]+149.4934644
predicted
DarkChem Lite v0.1.0
[M+Na]+145.37161
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Catabolite control protein A
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. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14