NAV

ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE

Identification

Generic Name
ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE
DrugBank Accession Number
DB08157
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 257.306
Monoisotopic: 257.072178663
Chemical Formula
C11H15NO4S
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
UCarbonic anhydrase 1Not AvailableHumans
UCarbonic anhydrase 2Not 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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonamides
Direct Parent
Benzenesulfonamides
Alternative Parents
Benzenesulfonyl compounds / Fatty acid esters / Organosulfonamides / Aminosulfonyl compounds / Carboxylic acid esters / Monocarboxylic acids and derivatives / Organic oxides / Organic nitrogen compounds / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Fatty acid ester / Fatty acyl / Hydrocarbon derivative
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
OJBJALUJMRMNIR-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO4S/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)17(12,14)15/h3-4,6-7H,2,5,8H2,1H3,(H2,12,14,15)
IUPAC Name
ethyl 3-(4-sulfamoylphenyl)propanoate
SMILES
CCOC(=O)CCC1=CC=C(C=C1)S(N)(=O)=O

References

General References
Not Available
PubChem Compound
16122582
PubChem Substance
99444628
ChemSpider
17279498
PDBe Ligand
M29
PDB Entries
2nn7 / 2nnv

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 Solubility0.349 mg/mLALOGPS
logP1.39ALOGPS
logP1.16Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)10.22Chemaxon
pKa (Strongest Basic)-7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area86.46 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity63.64 m3·mol-1Chemaxon
Polarizability26.3 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9551
Caco-2 permeable-0.6128
P-glycoprotein substrateNon-substrate0.83
P-glycoprotein inhibitor INon-inhibitor0.8868
P-glycoprotein inhibitor IINon-inhibitor0.9542
Renal organic cation transporterNon-inhibitor0.8857
CYP450 2C9 substrateNon-substrate0.7993
CYP450 2D6 substrateNon-substrate0.8441
CYP450 3A4 substrateNon-substrate0.6416
CYP450 1A2 substrateNon-inhibitor0.8034
CYP450 2C9 inhibitorNon-inhibitor0.5215
CYP450 2D6 inhibitorNon-inhibitor0.9156
CYP450 2C19 inhibitorInhibitor0.5161
CYP450 3A4 inhibitorNon-inhibitor0.9494
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6992
Ames testNon AMES toxic0.7018
CarcinogenicityNon-carcinogens0.7931
BiodegradationNot ready biodegradable0.7367
Rat acute toxicity2.4642 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.933
hERG inhibition (predictor II)Non-inhibitor0.8531
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-MSsplash10-003r-5920000000-71445d2efdf2802c0705
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fu-0190000000-05034b305777bf36a2d5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1090000000-6a9256e92af32565e30a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-0920000000-d48eac2026afeb17b696
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01u0-9770000000-bd9236c369a438f89b79
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-45cc6f6dc92c390b3d2c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-8615dbcdc62c4a5f750b
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]-153.35022
predicted
DeepCCS 1.0 (2019)
[M+H]+155.70824
predicted
DeepCCS 1.0 (2019)
[M+Na]+161.85579
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. Carbonic anhydrase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Reversible hydration of carbon dioxide. Can hydrates cyanamide to urea.
Gene Name
CA1
Uniprot ID
P00915
Uniprot Name
Carbonic anhydrase 1
Molecular Weight
28870.0 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]
Details2. Carbonic anhydrase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion in...
Gene Name
CA2
Uniprot ID
P00918
Uniprot Name
Carbonic anhydrase 2
Molecular Weight
29245.895 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 21:28 / Updated at June 12, 2020 16:52