2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL
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Identification
- Generic Name
- 2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL
- DrugBank Accession Number
- DB07490
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 322.701
Monoisotopic: 322.035649179 - Chemical Formula
- C14H11ClN2O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFumarate reductase flavoprotein subunit Not Available Escherichia coli (strain K12) UFumarate reductase iron-sulfur subunit Not Available Escherichia coli (strain K12) UFumarate reductase subunit C Not Available Escherichia coli (strain K12) UFumarate reductase subunit D Not Available Escherichia coli (strain K12) - 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 diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylmethanes
- Direct Parent
- Diphenylmethanes
- Alternative Parents
- Dinitrophenols / Nitrobenzenes / Nitroaromatic compounds / Chlorobenzenes / Aryl chlorides / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds show 3 more
- Substituents
- Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / C-nitro compound / Chlorobenzene / Dinitrophenol / Diphenylmethane / Halobenzene / Hydrocarbon derivative show 16 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
- MOZUMFSUQQHSCO-MRVPVSSYSA-N
- InChI
- InChI=1S/C14H11ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3/t8-/m1/s1
- IUPAC Name
- 2-[(1R)-1-(4-chlorophenyl)ethyl]-4,6-dinitrophenol
- SMILES
- [H][C@@](C)(C1=CC=C(Cl)C=C1)C1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446716
- PubChem Substance
- 99443961
- ChemSpider
- 394001
- ZINC
- ZINC000002043435
- PDBe Ligand
- BRS
- PDB Entries
- 1kfy
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 0.0028 mg/mL ALOGPS logP 4.35 ALOGPS logP 4.53 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 4.9 Chemaxon pKa (Strongest Basic) -7.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 106.51 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 79.77 m3·mol-1 Chemaxon Polarizability 29.61 Å3 Chemaxon Number of Rings 2 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 + 0.9633 Blood Brain Barrier + 0.5872 Caco-2 permeable + 0.5138 P-glycoprotein substrate Non-substrate 0.7634 P-glycoprotein inhibitor I Non-inhibitor 0.722 P-glycoprotein inhibitor II Non-inhibitor 0.9456 Renal organic cation transporter Non-inhibitor 0.895 CYP450 2C9 substrate Non-substrate 0.6168 CYP450 2D6 substrate Non-substrate 0.8489 CYP450 3A4 substrate Substrate 0.5511 CYP450 1A2 substrate Inhibitor 0.7741 CYP450 2C9 inhibitor Inhibitor 0.8148 CYP450 2D6 inhibitor Non-inhibitor 0.8154 CYP450 2C19 inhibitor Non-inhibitor 0.5186 CYP450 3A4 inhibitor Non-inhibitor 0.6871 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7553 Ames test Non AMES toxic 0.8671 Carcinogenicity Carcinogens 0.5656 Biodegradation Not ready biodegradable 0.9959 Rat acute toxicity 2.9253 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6912 hERG inhibition (predictor II) Non-inhibitor 0.89
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0200-3594000000-727428aed9a71f856e42 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]- 162.0475 predictedDeepCCS 1.0 (2019) [M+H]+ 165.30754 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.0016 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsFumarate reductase flavoprotein subunit
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Succinate dehydrogenase activity
- Specific Function
- Two distinct, membrane-bound, FAD-containing enzymes are responsible for the catalysis of fumarate and succinate interconversion; the fumarate reductase is used in anaerobic growth, and the succina...
- Gene Name
- frdA
- Uniprot ID
- P00363
- Uniprot Name
- Fumarate reductase flavoprotein subunit
- Molecular Weight
- 65971.215 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. DetailsFumarate reductase iron-sulfur subunit
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Succinate dehydrogenase activity
- Specific Function
- Two distinct, membrane-bound, FAD-containing enzymes are responsible for the catalysis of fumarate and succinate interconversion; the fumarate reductase is used in anaerobic growth, and the succina...
- Gene Name
- frdB
- Uniprot ID
- P0AC47
- Uniprot Name
- Fumarate reductase iron-sulfur subunit
- Molecular Weight
- 27122.805 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]
3. DetailsFumarate reductase subunit C
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Succinate dehydrogenase activity
- Specific Function
- Seems to be involved in the anchoring of the catalytic components of the fumarate reductase complex to the cytoplasmic membrane.
- Gene Name
- frdC
- Uniprot ID
- P0A8Q0
- Uniprot Name
- Fumarate reductase subunit C
- Molecular Weight
- 15014.91 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]
4. DetailsFumarate reductase subunit D
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Succinate dehydrogenase activity
- Specific Function
- Seems to be involved in the anchoring of the catalytic components of the fumarate reductase complex to the cytoplasmic membrane.
- Gene Name
- frdD
- Uniprot ID
- P0A8Q3
- Uniprot Name
- Fumarate reductase subunit D
- Molecular Weight
- 13106.81 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 21:22 / Updated at June 12, 2020 16:52