1-Phenylsulfonamide-3-Trifluoromethyl-5-Parabromophenylpyrazole

Identification

Name
1-Phenylsulfonamide-3-Trifluoromethyl-5-Parabromophenylpyrazole
Accession Number
DB03477  (EXPT02833)
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: 446.242
Monoisotopic: 444.970744563
Chemical Formula
C16H11BrF3N3O2S
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProstaglandin G/H synthase 2Not 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
1396
PubChem Substance
46508683
ChemSpider
1353
ChEMBL
CHEMBL1235806
HET
S58
PDB Entries
1cx2 / 6cox

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 Solubility0.00251 mg/mLALOGPS
logP4.66ALOGPS
logP4.26ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)10.7ChemAxon
pKa (Strongest Basic)-0.45ChemAxon
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-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 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
Phenylpyrazole / Benzenesulfonamide / Benzenesulfonyl group / Bromobenzene / Halobenzene / Aryl bromide / Benzenoid / Organosulfonic acid amide / Aryl halide / Monocyclic benzene moiety
show 19 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:14