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Identification
NameETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE
Accession NumberDB08157
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: 257.306
Monoisotopic: 257.072178663
Chemical FormulaC11H15NO4S
InChI KeyInChIKey=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
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • Benzenesulfonamide
  • Fatty acid ester
  • Fatty acyl
  • Aminosulfonyl compound
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonamide
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
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
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. [PubMed:10592235 ]
Kind
Protein
Organism
Human
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 into the anterior chamber of the eye. Contributes to intracellular pH regulation in the duodenal upper villous epithelium during proton-coupled peptide absorption. Stimulates the chloride-bicarbonate ex...
Gene Name:
CA2
Uniprot ID:
P00918
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. [PubMed:10592235 ]
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Drug created on September 15, 2010 15:28 / Updated on August 17, 2016 12:24