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Identification
Name3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide
Accession NumberDB04394  (EXPT02892)
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: 285.276
Monoisotopic: 285.041941167
Chemical FormulaC10H11N3O5S
InChI KeyFPCPYSKJIRSWIG-UHFFFAOYSA-N
InChI
InChI=1S/C10H11N3O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h3-4,6H,1-2,5H2,(H2,11,17,18)
IUPAC Name
3-nitro-4-(2-oxopyrrolidin-1-yl)benzene-1-sulfonamide
SMILES
NS(=O)(=O)C1=CC=C(N2CCCC2=O)C(=C1)[N+]([O-])=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9839
Blood Brain Barrier+0.9261
Caco-2 permeable-0.6153
P-glycoprotein substrateNon-substrate0.7022
P-glycoprotein inhibitor INon-inhibitor0.9118
P-glycoprotein inhibitor IINon-inhibitor0.8981
Renal organic cation transporterNon-inhibitor0.816
CYP450 2C9 substrateNon-substrate0.7753
CYP450 2D6 substrateNon-substrate0.8188
CYP450 3A4 substrateNon-substrate0.5299
CYP450 1A2 substrateNon-inhibitor0.7649
CYP450 2C9 inhibitorInhibitor0.5082
CYP450 2D6 inhibitorNon-inhibitor0.818
CYP450 2C19 inhibitorInhibitor0.5668
CYP450 3A4 inhibitorNon-inhibitor0.6993
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6874
Ames testNon AMES toxic0.5204
CarcinogenicityNon-carcinogens0.7438
BiodegradationNot ready biodegradable0.9174
Rat acute toxicity2.3578 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9147
hERG inhibition (predictor II)Non-inhibitor0.7998
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 Solubility0.634 mg/mLALOGPS
logP0.32ALOGPS
logP-0.15ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.78ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area126.29 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity66.41 m3·mol-1ChemAxon
Polarizability25.88 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassPhenylpyrrolidines
Direct ParentPhenylpyrrolidines
Alternative Parents
Substituents
  • 1-phenylpyrrolidine
  • Benzenesulfonamide
  • Nitrobenzene
  • Benzenoid
  • 2-pyrrolidone
  • Pyrrolidone
  • Monocyclic benzene moiety
  • Aminosulfonyl compound
  • Tertiary carboxylic acid amide
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonamide
  • Pyrrole
  • Organic nitro compound
  • Tertiary amine
  • Organic nitrite
  • C-nitro compound
  • Lactam
  • Carboxamide group
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic salt
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Organic zwitterion
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

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. 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 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:24