4-METHYL-N-METHYL-N-(2-PHENYL-2H-PYRAZOL-3-YL)BENZENESULFONAMIDE

Identification

Name
4-METHYL-N-METHYL-N-(2-PHENYL-2H-PYRAZOL-3-YL)BENZENESULFONAMIDE
Accession Number
DB07670
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 327.401
Monoisotopic: 327.104147493
Chemical Formula
C17H17N3O2S
InChI Key
KRHPBWNETCEFGS-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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCytochrome P450 2C18Not AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
447297
PubChem Substance
99444141
ChemSpider
394432
BindingDB
50105824
ChEMBL
CHEMBL332958
HET
DMZ
PDB Entries
1n6b

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 inhibitorInhibitor0.8343
CYP450 2D6 inhibitorNon-inhibitor0.9537
CYP450 2C19 inhibitorNon-inhibitor0.6002
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Toluenes
Direct Parent
N,N-disubstituted p-toluenesulfonamides
Alternative Parents
Phenylpyrazoles / Benzenesulfonamides / Benzenesulfonyl compounds / Organosulfonamides / Heteroaromatic compounds / Aminosulfonyl compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
show 1 more
Substituents
N,n-disubstituted p-toluenesulfonamide / Phenylpyrazole / Benzenesulfonamide / Benzenesulfonyl group / Organosulfonic acid amide / Azole / Pyrazole / Organic sulfonic acid or derivatives / Heteroaromatic compound / Organosulfonic acid or derivatives
show 12 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Details
1. Cytochrome P450 2C18
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Steroid hydroxylase activity
Specific Function
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally un...
Gene Name
CYP2C18
Uniprot ID
P33260
Uniprot Name
Cytochrome P450 2C18
Molecular Weight
55710.075 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 15:24 / Updated on December 01, 2017 15:54