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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassAzoles
SubclassPyrazoles
Direct parentPhenylpyrazoles
Alternative parentsBenzenesulfonamides; Toluenes; Sulfonyls; Sulfonamides; Polyamines
Substituentstoluene; benzene; sulfonamide; sulfonic acid derivative; sulfonyl; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
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
Property Value Probability
Human Intestinal Absorption + 1.0
Blood Brain Barrier + 0.9451
Caco-2 permeable + 0.5153
P-glycoprotein substrate Non-substrate 0.8895
P-glycoprotein inhibitor I Non-inhibitor 0.754
P-glycoprotein inhibitor II Non-inhibitor 0.6469
Renal organic cation transporter Non-inhibitor 0.8331
CYP450 2C9 substrate Non-substrate 0.5749
CYP450 2D6 substrate Non-substrate 0.7889
CYP450 3A4 substrate Non-substrate 0.6238
CYP450 1A2 substrate Non-inhibitor 0.8743
CYP450 2C9 substrate Inhibitor 0.8343
CYP450 2D6 substrate Non-inhibitor 0.9537
CYP450 2C19 substrate Non-inhibitor 0.6002
CYP450 3A4 substrate Non-inhibitor 0.6474
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5057
Ames test Non AMES toxic 0.7507
Carcinogenicity Non-carcinogens 0.7983
Biodegradation Not ready biodegradable 0.9679
Rat acute toxicity 2.5863 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9456
hERG inhibition (predictor II) Non-inhibitor 0.7988
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.187ALOGPS
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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound447297
PubChem Substance99444141
ChemSpider394432
HETDMZ
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