Identification
- Generic Name
- 1-Phenylsulfonamide-3-Trifluoromethyl-5-Parabromophenylpyrazole
- DrugBank Accession Number
- DB03477
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-Phenylsulfonamide-3-Trifluoromethyl-5-Parabromophenylpyrazole (DB03477)
- Weight
- Average: 446.242
Monoisotopic: 444.970744563 - Chemical Formula
- C16H11BrF3N3O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProstaglandin G/H synthase 2 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.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 / Bromobenzenes / Organosulfonamides / Aryl bromides / Heteroaromatic compounds / Aminosulfonyl compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds show 5 more
- Substituents
- Alkyl fluoride / Alkyl halide / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Aryl bromide / Aryl halide / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid show 19 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
- OYZKFVIVPRQRQQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H11BrF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
- IUPAC Name
- 4-[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide
- SMILES
- NS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(Br)C=C1)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1396
- PubChem Substance
- 46508683
- ChemSpider
- 1353
- ChEMBL
- CHEMBL1235806
- ZINC
- ZINC000002047040
- PDBe Ligand
- S58
- PDB Entries
- 1cx2 / 6cox
Clinical Trials
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 0.00251 mg/mL ALOGPS logP 4.66 ALOGPS logP 4.26 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 10.6 Chemaxon pKa (Strongest Basic) -0.44 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 77.98 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 94.82 m3·mol-1 Chemaxon Polarizability 36.43 Å3 Chemaxon Number of Rings 3 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 + 0.9606 Caco-2 permeable + 0.7984 P-glycoprotein substrate Non-substrate 0.941 P-glycoprotein inhibitor I Non-inhibitor 0.8356 P-glycoprotein inhibitor II Non-inhibitor 0.8146 Renal organic cation transporter Non-inhibitor 0.8377 CYP450 2C9 substrate Non-substrate 0.7424 CYP450 2D6 substrate Substrate 0.7043 CYP450 3A4 substrate Non-substrate 0.592 CYP450 1A2 substrate Inhibitor 0.748 CYP450 2C9 inhibitor Inhibitor 0.7461 CYP450 2D6 inhibitor Non-inhibitor 0.7891 CYP450 2C19 inhibitor Inhibitor 0.7336 CYP450 3A4 inhibitor Inhibitor 0.7137 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.797 Ames test Non AMES toxic 0.7184 Carcinogenicity Non-carcinogens 0.8025 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4702 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9763 hERG inhibition (predictor II) Non-inhibitor 0.8355
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Prostaglandin-endoperoxide synthase activity
- Specific Function
- Converts arachidonate to prostaglandin H2 (PGH2), a committed step in prostanoid synthesis. Constitutively expressed in some tissues in physiological conditions, such as the endothelium, kidney and...
- Gene Name
- PTGS2
- Uniprot ID
- P35354
- Uniprot Name
- Prostaglandin G/H synthase 2
- Molecular Weight
- 68995.625 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52