1-Phenylsulfonamide-3-Trifluoromethyl-5-Parabromophenylpyrazole

Identification

Generic Name
1-Phenylsulfonamide-3-Trifluoromethyl-5-Parabromophenylpyrazole
DrugBank Accession Number
DB03477
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 446.242
Monoisotopic: 444.970744563
Chemical Formula
C16H11BrF3N3O2S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProstaglandin G/H synthase 2Not AvailableHumans
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
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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
PubChem Compound
1396
PubChem Substance
46508683
ChemSpider
1353
ChEMBL
CHEMBL1235806
ZINC
ZINC000002047040
PDBe Ligand
S58
PDB Entries
1cx2 / 6cox

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00251 mg/mLALOGPS
logP4.66ALOGPS
logP4.26Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)10.6Chemaxon
pKa (Strongest Basic)-0.44Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area77.98 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity94.82 m3·mol-1Chemaxon
Polarizability36.43 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+0.9606
Caco-2 permeable+0.7984
P-glycoprotein substrateNon-substrate0.941
P-glycoprotein inhibitor INon-inhibitor0.8356
P-glycoprotein inhibitor IINon-inhibitor0.8146
Renal organic cation transporterNon-inhibitor0.8377
CYP450 2C9 substrateNon-substrate0.7424
CYP450 2D6 substrateSubstrate0.7043
CYP450 3A4 substrateNon-substrate0.592
CYP450 1A2 substrateInhibitor0.748
CYP450 2C9 inhibitorInhibitor0.7461
CYP450 2D6 inhibitorNon-inhibitor0.7891
CYP450 2C19 inhibitorInhibitor0.7336
CYP450 3A4 inhibitorInhibitor0.7137
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.797
Ames testNon AMES toxic0.7184
CarcinogenicityNon-carcinogens0.8025
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4702 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9763
hERG inhibition (predictor II)Non-inhibitor0.8355
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-MSsplash10-001i-1915200000-7dee3b35daf88b070e07
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0000900000-1d4a64e001f822eecde7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0000900000-e0cbd763b161ef8a5f6f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000400000-a4d4b721799a14edf30f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0000900000-612b7109de20d694807c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-f826785575df28e115c0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-0229100000-0257b18241d1412e6959
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-174.50655
predicted
DeepCCS 1.0 (2019)
[M+H]+176.86455
predicted
DeepCCS 1.0 (2019)
[M+Na]+183.18192
predicted
DeepCCS 1.0 (2019)

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
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52