N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA
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Identification
- Generic Name
- N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA
- DrugBank Accession Number
- DB07968
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 338.718
Monoisotopic: 338.046962794 - Chemical Formula
- C15H12ClFN2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlycogen phosphorylase, liver form Not Available Humans - 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 n-benzoyl-n'-phenylureas. These are n-acyl-phenylureas that have the acyl group substituted by a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- N-phenylureas
- Direct Parent
- N-benzoyl-N'-phenylureas
- Alternative Parents
- 2-halobenzoic acids and derivatives / 4-halobenzoic acids and derivatives / Methoxyphenols / 4-alkoxyphenols / Methoxyanilines / Phenoxy compounds / Anisoles / Benzoyl derivatives / Methoxybenzenes / 1-hydroxy-2-unsubstituted benzenoids show 15 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 2-halobenzoic acid or derivatives / 4-alkoxyphenol / 4-halobenzoic acid or derivatives / Alkyl aryl ether / Anisole / Aromatic homomonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide show 29 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
- RFOBTYLRURSVJE-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H12ClFN2O4/c1-23-13-5-3-9(20)7-12(13)18-15(22)19-14(21)10-4-2-8(17)6-11(10)16/h2-7,20H,1H3,(H2,18,19,21,22)
- IUPAC Name
- 1-(2-chloro-4-fluorobenzoyl)-3-(5-hydroxy-2-methoxyphenyl)urea
- SMILES
- COC1=CC=C(O)C=C1NC(=O)NC(=O)C1=CC=C(F)C=C1Cl
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9547901
- PubChem Substance
- 99444439
- ChemSpider
- 7826839
- BindingDB
- 50174389
- ChEMBL
- CHEMBL198408
- ZINC
- ZINC000013673951
- PDBe Ligand
- IHU
- PDB Entries
- 2ati
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 0.0113 mg/mL ALOGPS logP 3.53 ALOGPS logP 3.01 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 9.47 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 87.66 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 83.3 m3·mol-1 Chemaxon Polarizability 31.12 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 + 0.8591 Blood Brain Barrier + 0.7478 Caco-2 permeable - 0.5462 P-glycoprotein substrate Non-substrate 0.6228 P-glycoprotein inhibitor I Non-inhibitor 0.8551 P-glycoprotein inhibitor II Non-inhibitor 0.8869 Renal organic cation transporter Non-inhibitor 0.9296 CYP450 2C9 substrate Non-substrate 0.5098 CYP450 2D6 substrate Non-substrate 0.8285 CYP450 3A4 substrate Non-substrate 0.5893 CYP450 1A2 substrate Non-inhibitor 0.5163 CYP450 2C9 inhibitor Non-inhibitor 0.6555 CYP450 2D6 inhibitor Non-inhibitor 0.819 CYP450 2C19 inhibitor Non-inhibitor 0.6683 CYP450 3A4 inhibitor Non-inhibitor 0.7008 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5869 Ames test Non AMES toxic 0.7863 Carcinogenicity Non-carcinogens 0.7668 Biodegradation Not ready biodegradable 0.98 Rat acute toxicity 2.4767 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9225 hERG inhibition (predictor II) Non-inhibitor 0.8261
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4r-0901000000-ad8273f7b8aa903fa677 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0903000000-a4873d76acbc73d43ad3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052r-0910000000-3b6b8b3007753d87d0f4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03dl-8900000000-bebe88e4c480267fb466 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001j-2900000000-5608e32506690e79ca9b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-1910000000-197b85b9120bba6a9215 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9620000000-4378c85898da039b6797 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]- 169.59645 predictedDeepCCS 1.0 (2019) [M+H]+ 171.95445 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.43703 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlycogen phosphorylase, liver form
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Vitamin binding
- Specific Function
- Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known ...
- Gene Name
- PYGL
- Uniprot ID
- P06737
- Uniprot Name
- Glycogen phosphorylase, liver form
- Molecular Weight
- 97147.82 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 21:27 / Updated at June 12, 2020 16:52