3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]BENZENESULFONAMIDE

Identification

Name
3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]BENZENESULFONAMIDE
Accession Number
DB08560
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: 417.452
Monoisotopic: 417.041724465
Chemical Formula
C19H13F2N3O2S2
InChI Key
GULUFDCOGAXLEP-UHFFFAOYSA-N
InChI
InChI=1S/C19H13F2N3O2S2/c20-13-6-8-15(9-7-13)24-19(12-17(22-24)18-5-2-10-27-18)23-28(25,26)16-4-1-3-14(21)11-16/h1-12,23H
IUPAC Name
3-fluoro-N-[1-(4-fluorophenyl)-3-(thiophen-2-yl)-1H-pyrazol-5-yl]benzene-1-sulfonamide
SMILES
FC1=CC=C(C=C1)N1N=C(C=C1NS(=O)(=O)C1=CC=CC(F)=C1)C1=CC=CS1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPeroxisome proliferator-activated receptor gammaNot 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
2742752
PubChem Substance
99445031
ChemSpider
2024280
BindingDB
50185943
ChEMBL
CHEMBL378160
HET
SP0
PDB Entries
2g0g

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 Solubility0.00728 mg/mLALOGPS
logP4.43ALOGPS
logP4.73ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)6.31ChemAxon
pKa (Strongest Basic)1.42ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.99 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity102.59 m3·mol-1ChemAxon
Polarizability39.62 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9098
Caco-2 permeable+0.6103
P-glycoprotein substrateNon-substrate0.891
P-glycoprotein inhibitor INon-inhibitor0.7683
P-glycoprotein inhibitor IINon-inhibitor0.596
Renal organic cation transporterNon-inhibitor0.8517
CYP450 2C9 substrateNon-substrate0.6578
CYP450 2D6 substrateNon-substrate0.7018
CYP450 3A4 substrateNon-substrate0.6509
CYP450 1A2 substrateInhibitor0.5333
CYP450 2C9 inhibitorInhibitor0.8808
CYP450 2D6 inhibitorNon-inhibitor0.868
CYP450 2C19 inhibitorInhibitor0.559
CYP450 3A4 inhibitorInhibitor0.8909
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7702
Ames testNon AMES toxic0.7818
CarcinogenicityNon-carcinogens0.7841
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7619 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9455
hERG inhibition (predictor II)Non-inhibitor0.7789
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 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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Pyrazoles
Direct Parent
Phenylpyrazoles
Alternative Parents
Benzenesulfonamides / Benzenesulfonyl compounds / Fluorobenzenes / Organosulfonamides / Aryl fluorides / Thiophenes / Heteroaromatic compounds / Aminosulfonyl compounds / Azacyclic compounds / Organopnictogen compounds
show 4 more
Substituents
Phenylpyrazole / Benzenesulfonamide / Benzenesulfonyl group / Fluorobenzene / Halobenzene / Aryl fluoride / Aryl halide / Monocyclic benzene moiety / Benzenoid / Organosulfonic acid amide
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Nuclear receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the nuclear receptor binds to DNA specific PPAR response elements (PPRE...
Gene Name
PPARG
Uniprot ID
P37231
Uniprot Name
Peroxisome proliferator-activated receptor gamma
Molecular Weight
57619.58 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 15:32 / Updated on December 01, 2017 16:06