Identification
Name3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID
Accession NumberDB08156
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 229.253
Monoisotopic: 229.040878535
Chemical FormulaC9H11NO4S
InChI KeyJUEONDBIBADVGD-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14)
IUPAC Name
3-(4-sulfamoylphenyl)propanoic acid
SMILES
NS(=O)(=O)C1=CC=C(CCC(O)=O)C=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Carbonic anhydrase 1ProteinunknownNot AvailableHumanP00915 details
Carbonic anhydrase 2ProteinunknownNot AvailableHumanP00918 details
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.46 mg/mLALOGPS
logP0.61ALOGPS
logP0.66ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.43ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area97.46 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.12 m3·mol-1ChemAxon
Polarizability22 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.979
Blood Brain Barrier+0.952
Caco-2 permeable-0.654
P-glycoprotein substrateNon-substrate0.8607
P-glycoprotein inhibitor INon-inhibitor0.9738
P-glycoprotein inhibitor IINon-inhibitor0.9838
Renal organic cation transporterNon-inhibitor0.9459
CYP450 2C9 substrateNon-substrate0.789
CYP450 2D6 substrateNon-substrate0.8604
CYP450 3A4 substrateNon-substrate0.74
CYP450 1A2 substrateNon-inhibitor0.8022
CYP450 2C9 inhibitorNon-inhibitor0.8966
CYP450 2D6 inhibitorNon-inhibitor0.9533
CYP450 2C19 inhibitorNon-inhibitor0.9452
CYP450 3A4 inhibitorNon-inhibitor0.9955
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9781
Ames testNon AMES toxic0.7612
CarcinogenicityNon-carcinogens0.8692
BiodegradationNot ready biodegradable0.7981
Rat acute toxicity2.0548 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9749
hERG inhibition (predictor II)Non-inhibitor0.9365
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
KingdomChemical entities
Super ClassOrganic compounds
ClassPhenylpropanoids and polyketides
Sub ClassPhenylpropanoic acids
Direct ParentPhenylpropanoic acids
Alternative ParentsBenzenesulfonamides / Benzenesulfonyl compounds / Organosulfonamides / Aminosulfonyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Organic nitrogen compounds / Hydrocarbon derivatives / Carbonyl compounds
Substituents3-phenylpropanoic-acid / Benzenesulfonamide / Benzenesulfonyl group / Monocyclic benzene moiety / Organosulfonic acid amide / Benzenoid / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives / Sulfonyl / Aminosulfonyl compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot 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 ]
Drug created on September 15, 2010 15:28 / Updated on June 11, 2017 21:15