2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE

Identification

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Name
2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE
Accession Number
DB07620
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: 459.181
Monoisotopic: 457.935396685
Chemical Formula
C14H7Cl2F3N2O6S
InChI Key
INAZPZCJNPPHGV-UHFFFAOYSA-N
InChI
InChI=1S/C14H7Cl2F3N2O6S/c1-6-2-12(9(16)5-8(6)15)28(26,27)13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3
IUPAC Name
1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)benzenesulfonyl]-4-methylbenzene
SMILES
CC1=CC(=C(Cl)C=C1Cl)S(=O)(=O)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UReplicase polyprotein 1abNot AvailableSARS-CoV
UReplicase polyprotein 1aNot AvailableSARS-CoV
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
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

References

General References
Not Available
External Links
PubChem Compound
2799606
PubChem Substance
99444091
ChemSpider
2078344
BindingDB
11292
ChEMBL
CHEMBL212218
HET
D3F
PDB Entries
2gz7

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 Solubility0.000266 mg/mLALOGPS
logP3.43ALOGPS
logP5.41ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)18.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area125.78 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity94.86 m3·mol-1ChemAxon
Polarizability35.09 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.975
Blood Brain Barrier+0.741
Caco-2 permeable-0.5143
P-glycoprotein substrateNon-substrate0.8674
P-glycoprotein inhibitor INon-inhibitor0.5175
P-glycoprotein inhibitor IINon-inhibitor0.8996
Renal organic cation transporterNon-inhibitor0.8814
CYP450 2C9 substrateNon-substrate0.55
CYP450 2D6 substrateNon-substrate0.7666
CYP450 3A4 substrateNon-substrate0.5065
CYP450 1A2 substrateInhibitor0.683
CYP450 2C9 inhibitorInhibitor0.6094
CYP450 2D6 inhibitorNon-inhibitor0.6314
CYP450 2C19 inhibitorInhibitor0.7222
CYP450 3A4 inhibitorInhibitor0.8334
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7966
Ames testNon AMES toxic0.6515
CarcinogenicityCarcinogens 0.5796
BiodegradationNot ready biodegradable0.9945
Rat acute toxicity2.6705 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8878
hERG inhibition (predictor II)Non-inhibitor0.8327
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 trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Trifluoromethylbenzenes
Direct Parent
Trifluoromethylbenzenes
Alternative Parents
Benzenesulfonyl compounds / Nitrobenzenes / Dichlorobenzenes / Nitroaromatic compounds / Toluenes / Aryl chlorides / Sulfones / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organic oxides
show 6 more
Substituents
Trifluoromethylbenzene / Benzenesulfonyl group / Nitrobenzene / Nitroaromatic compound / 1,3-dichlorobenzene / Chlorobenzene / Halobenzene / Toluene / Aryl chloride / Aryl halide
show 21 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
SARS-CoV
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Replicase polyprotein 1ab: Multifunctional protein involved in the transcription and replication of viral RNAs. Contains the proteinases responsible for the cleavages of the polyprotein.Host transl...
Gene Name
rep
Uniprot ID
P0C6X7
Uniprot Name
Replicase polyprotein 1ab
Molecular Weight
790241.63 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]
Kind
Protein
Organism
SARS-CoV
Pharmacological action
Unknown
General Function
The papain-like proteinase (PL-PRO) is responsible for the cleavages located at the N-terminus of replicase polyprotein. In addition, PL-PRO possesses a deubiquitinating/deISGylating activity and processes both 'Lys-48'- and 'Lys-63'-linked polyubiquitin chains from cellular substrates. Antagonizes innate immune induction of type I interferon by blocking the phosphorylation, dimerization and subsequent nuclear translocation of host IRF-3.
Specific Function
Cysteine-type endopeptidase activity
Gene Name
Not Available
Uniprot ID
P0C6U8
Uniprot Name
Replicase polyprotein 1a
Molecular Weight
486368.515 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 15:24 / Updated on September 02, 2019 18:39