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Identification
Name4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE
Accession NumberDB08202
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: 329.442
Monoisotopic: 329.098016257
Chemical FormulaC12H19N5O2S2
InChI KeyInChIKey=BPPLIZHQOIGRPZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H19N5O2S2/c1-16-6-8-17(9-7-16)15-12(20)14-10-2-4-11(5-3-10)21(13,18)19/h2-5H,6-9H2,1H3,(H2,13,18,19)(H2,14,15,20)
IUPAC Name
3-(4-methylpiperazin-1-yl)-1-(4-sulfamoylphenyl)thiourea
SMILES
CN1CCN(CC1)NC(=S)NC1=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
  • N-alkylpiperazine
  • N-methylpiperazine
  • Piperazine
  • 1,4-diazinane
  • Aminosulfonyl compound
  • Thiosemicarbazide
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonamide
  • Tertiary aliphatic amine
  • Tertiary amine
  • Thiocarbonic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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+0.9024
Blood Brain Barrier+0.9298
Caco-2 permeable-0.6437
P-glycoprotein substrateSubstrate0.7671
P-glycoprotein inhibitor INon-inhibitor0.8322
P-glycoprotein inhibitor IINon-inhibitor0.9832
Renal organic cation transporterNon-inhibitor0.6358
CYP450 2C9 substrateNon-substrate0.7729
CYP450 2D6 substrateNon-substrate0.8016
CYP450 3A4 substrateNon-substrate0.6092
CYP450 1A2 substrateNon-inhibitor0.7908
CYP450 2C9 inhibitorNon-inhibitor0.8797
CYP450 2D6 inhibitorNon-inhibitor0.8749
CYP450 2C19 inhibitorNon-inhibitor0.8454
CYP450 3A4 inhibitorNon-inhibitor0.8083
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9702
Ames testNon AMES toxic0.6643
CarcinogenicityNon-carcinogens0.881
BiodegradationNot ready biodegradable0.9008
Rat acute toxicity2.3349 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7009
hERG inhibition (predictor II)Inhibitor0.514
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 Solubility0.282 mg/mLALOGPS
logP0.61ALOGPS
logP0.09ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)9.24ChemAxon
pKa (Strongest Basic)7.19ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area90.7 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity88.89 m3·mol-1ChemAxon
Polarizability33.89 Å3ChemAxon
Number of Rings2ChemAxon
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:
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 15:29 / Updated on September 16, 2013 18:08