2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE
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Identification
- Generic Name
- 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE
- DrugBank Accession Number
- DB07620
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 459.181
Monoisotopic: 457.935396685 - Chemical Formula
- C14H7Cl2F3N2O6S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UReplicase polyprotein 1ab Not Available SARS-CoV UReplicase polyprotein 1a Not Available SARS-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
- 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 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
- 1,3-dichlorobenzene / Alkyl fluoride / Alkyl halide / Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzenesulfonyl group / C-nitro compound / Chlorobenzene show 21 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2799606
- PubChem Substance
- 99444091
- ChemSpider
- 2078344
- BindingDB
- 11292
- ChEMBL
- CHEMBL212218
- ZINC
- ZINC000008626709
- PDBe Ligand
- D3F
- PDB Entries
- 2gz7
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 0.000266 mg/mL ALOGPS logP 3.43 ALOGPS logP 5.41 Chemaxon logS -6.2 ALOGPS Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 120.42 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 92.86 m3·mol-1 Chemaxon Polarizability 35.25 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.975 Blood Brain Barrier + 0.741 Caco-2 permeable - 0.5143 P-glycoprotein substrate Non-substrate 0.8674 P-glycoprotein inhibitor I Non-inhibitor 0.5175 P-glycoprotein inhibitor II Non-inhibitor 0.8996 Renal organic cation transporter Non-inhibitor 0.8814 CYP450 2C9 substrate Non-substrate 0.55 CYP450 2D6 substrate Non-substrate 0.7666 CYP450 3A4 substrate Non-substrate 0.5065 CYP450 1A2 substrate Inhibitor 0.683 CYP450 2C9 inhibitor Inhibitor 0.6094 CYP450 2D6 inhibitor Non-inhibitor 0.6314 CYP450 2C19 inhibitor Inhibitor 0.7222 CYP450 3A4 inhibitor Inhibitor 0.8334 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7966 Ames test Non AMES toxic 0.6515 Carcinogenicity Carcinogens 0.5796 Biodegradation Not ready biodegradable 0.9945 Rat acute toxicity 2.6705 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8878 hERG inhibition (predictor II) Non-inhibitor 0.8327
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-7963700000-d1603fd53c25acccbeb6 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]- 179.89156 predictedDeepCCS 1.0 (2019) [M+H]+ 183.1522 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.6498 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsReplicase polyprotein 1ab
- 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
- 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]
2. DetailsReplicase polyprotein 1a
- 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
- 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 21:24 / Updated at June 12, 2020 16:52