4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoromethoxybenzoic acid
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Identification
- Generic Name
- 4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoromethoxybenzoic acid
- DrugBank Accession Number
- DB07395
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 438.69
Monoisotopic: 438.004190108 - Chemical Formula
- C16H8ClF5N2O5
- 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 / 3-halobenzoic acids and derivatives / 4-halobenzoic acids and derivatives / Benzoic acids / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Fluorobenzenes / Chlorobenzenes / Aryl chlorides show 14 more
- Substituents
- 2-halobenzoic acid or derivatives / 3-halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / Alkyl fluoride / Alkyl halide / Aromatic homomonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Benzoic acid show 28 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
- NWQGDIBCFLDHDO-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28)
- IUPAC Name
- 4-{[(2-chloro-4,5-difluorobenzoyl)carbamoyl]amino}-3-(trifluoromethoxy)benzoic acid
- SMILES
- OC(=O)C1=CC=C(NC(=O)NC(=O)C2=CC(F)=C(F)C=C2Cl)C(OC(F)(F)F)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16070039
- PubChem Substance
- 99443866
- ChemSpider
- 17229549
- ZINC
- ZINC000003818707
- PDBe Ligand
- AVE
- PDB Entries
- 3ceh
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 0.00118 mg/mL ALOGPS logP 3.83 ALOGPS logP 4.7 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 3.9 Chemaxon pKa (Strongest Basic) -5.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 104.73 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 85.4 m3·mol-1 Chemaxon Polarizability 34.23 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 + 0.6728 Blood Brain Barrier + 0.8403 Caco-2 permeable - 0.5855 P-glycoprotein substrate Non-substrate 0.7155 P-glycoprotein inhibitor I Non-inhibitor 0.8976 P-glycoprotein inhibitor II Non-inhibitor 0.9406 Renal organic cation transporter Non-inhibitor 0.9408 CYP450 2C9 substrate Non-substrate 0.613 CYP450 2D6 substrate Non-substrate 0.8348 CYP450 3A4 substrate Non-substrate 0.6452 CYP450 1A2 substrate Non-inhibitor 0.6422 CYP450 2C9 inhibitor Non-inhibitor 0.7118 CYP450 2D6 inhibitor Non-inhibitor 0.8841 CYP450 2C19 inhibitor Non-inhibitor 0.5598 CYP450 3A4 inhibitor Non-inhibitor 0.9213 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7862 Ames test Non AMES toxic 0.8864 Carcinogenicity Non-carcinogens 0.7358 Biodegradation Not ready biodegradable 0.9839 Rat acute toxicity 2.2615 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9788 hERG inhibition (predictor II) Non-inhibitor 0.8964
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-1960100000-5879b9453fd809607ff4 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000b-0090700000-dd7f6550f9c64b83afea Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-af5ea149455110b4de9c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0079-0340900000-4885c557a570c9db4448 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udj-0193000000-1ba9d75c1edc16a1d902 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0490000000-927fc9abba0cf550d588 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0007-9632000000-42923c26d8f7ebbf8e6c 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]- 191.37224 predictedDeepCCS 1.0 (2019) [M+H]+ 193.73024 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.82338 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 21:21 / Updated at June 12, 2020 16:52