3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]BENZENESULFONAMIDE
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Identification
- Generic Name
- 3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]BENZENESULFONAMIDE
- DrugBank Accession Number
- DB08560
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 417.452
Monoisotopic: 417.041724465 - Chemical Formula
- C19H13F2N3O2S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPeroxisome proliferator-activated receptor gamma Not Available Humans - 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- Aminosulfonyl compound / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Fluorobenzene / Halobenzene show 17 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2742752
- PubChem Substance
- 99445031
- ChemSpider
- 2024280
- BindingDB
- 50185943
- ChEMBL
- CHEMBL378160
- ZINC
- ZINC000001047087
- PDBe Ligand
- SP0
- PDB Entries
- 2g0g
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 0.00728 mg/mL ALOGPS logP 4.43 ALOGPS logP 4.73 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 6.25 Chemaxon pKa (Strongest Basic) 1.44 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.99 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 102.59 m3·mol-1 Chemaxon Polarizability 39.62 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9098 Caco-2 permeable + 0.6103 P-glycoprotein substrate Non-substrate 0.891 P-glycoprotein inhibitor I Non-inhibitor 0.7683 P-glycoprotein inhibitor II Non-inhibitor 0.596 Renal organic cation transporter Non-inhibitor 0.8517 CYP450 2C9 substrate Non-substrate 0.6578 CYP450 2D6 substrate Non-substrate 0.7018 CYP450 3A4 substrate Non-substrate 0.6509 CYP450 1A2 substrate Inhibitor 0.5333 CYP450 2C9 inhibitor Inhibitor 0.8808 CYP450 2D6 inhibitor Non-inhibitor 0.868 CYP450 2C19 inhibitor Inhibitor 0.559 CYP450 3A4 inhibitor Inhibitor 0.8909 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7702 Ames test Non AMES toxic 0.7818 Carcinogenicity Non-carcinogens 0.7841 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7619 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9455 hERG inhibition (predictor II) Non-inhibitor 0.7789
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0000900000-712ce9c53d9b5ae36a24 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-2000900000-a3f7d4153dad0a15c31a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0100900000-86946cecdc7368e0203f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9000800000-9f6d010e3a3a67b39d1e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000t-5549400000-d7691921b158ed180d6c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0592-1449000000-a05f896ec76cb92e0b44 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 185.97029 predictedDeepCCS 1.0 (2019) [M+H]+ 188.36584 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.93507 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General 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) and modulates the transcription of its target genes, such as acyl-CoA oxidase. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Key regulator of adipocyte differentiation and glucose homeostasis. ARF6 acts as a key regulator of the tissue-specific adipocyte P2 (aP2) enhancer. Acts as a critical regulator of gut homeostasis by suppressing NF-kappa-B-mediated pro-inflammatory responses. Plays a role in the regulation of cardiovascular circadian rhythms by regulating the transcription of BMAL1 in the blood vessels (By similarity)
- Specific Function
- alpha-actinin binding
- Gene Name
- PPARG
- Uniprot ID
- P37231
- Uniprot Name
- Peroxisome proliferator-activated receptor gamma
- Molecular Weight
- 57619.58 Da
References
- 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. [Article]
Drug created at September 15, 2010 21:32 / Updated at June 12, 2020 16:52