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Identification
Name4-METHYL-N-METHYL-N-(2-PHENYL-2H-PYRAZOL-3-YL)BENZENESULFONAMIDE
Accession NumberDB07670
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 327.401
Monoisotopic: 327.104147493
Chemical FormulaC17H17N3O2S
InChI KeyKRHPBWNETCEFGS-UHFFFAOYSA-N
InChI
InChI=1S/C17H17N3O2S/c1-14-8-10-16(11-9-14)23(21,22)19(2)17-12-13-18-20(17)15-6-4-3-5-7-15/h3-13H,1-2H3
IUPAC Name
N,4-dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzene-1-sulfonamide
SMILES
CN(C1=CC=NN1C1=CC=CC=C1)S(=O)(=O)C1=CC=C(C)C=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Tosyl compound
  • Benzenesulfonamide
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Aminosulfonyl compound
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonamide
  • Azacycle
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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+0.9451
Caco-2 permeable+0.5153
P-glycoprotein substrateNon-substrate0.8895
P-glycoprotein inhibitor INon-inhibitor0.754
P-glycoprotein inhibitor IINon-inhibitor0.6469
Renal organic cation transporterNon-inhibitor0.8331
CYP450 2C9 substrateNon-substrate0.5749
CYP450 2D6 substrateNon-substrate0.7889
CYP450 3A4 substrateNon-substrate0.6238
CYP450 1A2 substrateNon-inhibitor0.8743
CYP450 2C9 substrateInhibitor0.8343
CYP450 2D6 substrateNon-inhibitor0.9537
CYP450 2C19 substrateNon-inhibitor0.6002
CYP450 3A4 substrateNon-inhibitor0.6474
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5057
Ames testNon AMES toxic0.7507
CarcinogenicityNon-carcinogens0.7983
BiodegradationNot ready biodegradable0.9679
Rat acute toxicity2.5863 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9456
hERG inhibition (predictor II)Non-inhibitor0.7988
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.187 mg/mLALOGPS
logP2.76ALOGPS
logP3.37ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)2.06ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.2 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity90.44 m3·mol-1ChemAxon
Polarizability34.16 Å3ChemAxon
Number of Rings3ChemAxon
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 ReferenceNot 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

1. Cytochrome P450 2C18

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome P450 2C18 P33260 Details

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

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Drug created on September 15, 2010 15:24 / Updated on September 16, 2013 18:07