(3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE
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Identification
- Generic Name
- (3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE
- DrugBank Accession Number
- DB07462
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 259.2143
Monoisotopic: 259.048072403 - Chemical Formula
- C13H9NO5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ACatechol O-methyltransferase inhibitorHumans - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzophenones
- Direct Parent
- Benzophenones
- Alternative Parents
- Diphenylmethanes / Aryl-phenylketones / Nitrophenols / Nitrobenzenes / Nitroaromatic compounds / Catechols / Benzoyl derivatives / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Propargyl-type 1,3-dipolar organic compounds show 5 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / Aryl ketone / Aryl-phenylketone / Benzophenone / Benzoyl / C-nitro compound / Catechol show 17 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
- ICLKAUQIPVFHOI-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H
- IUPAC Name
- 4-benzoyl-3-nitrobenzene-1,2-diol
- SMILES
- OC1=CC=C(C(=O)C2=CC=CC=C2)C(=C1O)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6914595
- PubChem Substance
- 99443933
- ChemSpider
- 5290477
- ZINC
- ZINC000013677656
- PDBe Ligand
- BIE
- PDB Entries
- 2cl5
Clinical Trials
- Clinical Trials
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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 0.122 mg/mL ALOGPS logP 2.36 ALOGPS logP 2.77 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 6.44 Chemaxon pKa (Strongest Basic) -7.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 100.67 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 66.92 m3·mol-1 Chemaxon Polarizability 23.84 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 + 0.8441 Blood Brain Barrier - 0.9061 Caco-2 permeable - 0.5528 P-glycoprotein substrate Non-substrate 0.7321 P-glycoprotein inhibitor I Non-inhibitor 0.6658 P-glycoprotein inhibitor II Non-inhibitor 0.8994 Renal organic cation transporter Non-inhibitor 0.9299 CYP450 2C9 substrate Non-substrate 0.7333 CYP450 2D6 substrate Non-substrate 0.8908 CYP450 3A4 substrate Non-substrate 0.5098 CYP450 1A2 substrate Non-inhibitor 0.9385 CYP450 2C9 inhibitor Inhibitor 0.7978 CYP450 2D6 inhibitor Non-inhibitor 0.9301 CYP450 2C19 inhibitor Non-inhibitor 0.9187 CYP450 3A4 inhibitor Non-inhibitor 0.7079 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6911 Ames test Non AMES toxic 0.8312 Carcinogenicity Non-carcinogens 0.6481 Biodegradation Not ready biodegradable 0.9111 Rat acute toxicity 2.2171 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8533 hERG inhibition (predictor II) Non-inhibitor 0.8405
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-6940000000-2abc897bf7edc5d3b85c 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]- 144.62204 predictedDeepCCS 1.0 (2019) [M+H]+ 147.61617 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.70897 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCatechol O-methyltransferase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol
- Specific Function
- catechol O-methyltransferase activity
- Gene Name
- COMT
- Uniprot ID
- P21964
- Uniprot Name
- Catechol O-methyltransferase
- Molecular Weight
- 30036.77 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 15, 2010 21:22 / Updated at August 26, 2024 19:22