4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHENOXY}-BUTYRIC ACID
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Identification
- Generic Name
- 4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHENOXY}-BUTYRIC ACID
- DrugBank Accession Number
- DB04644
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 439.289
Monoisotopic: 438.074927174 - Chemical Formula
- C20H20Cl2N2O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlycogen phosphorylase, muscle 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
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- 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 / o-Xylenes / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Dichlorobenzenes / Alkyl aryl ethers / Aryl chlorides / Vinylogous halides show 9 more
- Substituents
- 1,3-dichlorobenzene / 2-halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / Alkyl aryl ether / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzoic acid or derivatives / Benzoyl / Carbonic acid derivative show 24 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
- FCEMCUPAYRPTLS-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H20Cl2N2O5/c1-11-12(2)17(29-9-3-4-18(25)26)8-7-16(11)23-20(28)24-19(27)14-6-5-13(21)10-15(14)22/h5-8,10H,3-4,9H2,1-2H3,(H,25,26)(H2,23,24,27,28)
- IUPAC Name
- 4-(4-{[(2,4-dichlorobenzoyl)carbamoyl]amino}-2,3-dimethylphenoxy)butanoic acid
- SMILES
- CC1=C(C)C(OCCCC(O)=O)=CC=C1NC(=O)NC(=O)C1=CC=C(Cl)C=C1Cl
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5326886
- PubChem Substance
- 46507107
- ChemSpider
- 4484178
- ZINC
- ZINC000012504447
- PDBe Ligand
- BN4
- PDB Entries
- 1wv0
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 0.00192 mg/mL ALOGPS logP 4.02 ALOGPS logP 4.8 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 4.28 Chemaxon pKa (Strongest Basic) -4.8 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 7 Chemaxon Refractivity 111.53 m3·mol-1 Chemaxon Polarizability 44.5 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 - 0.6539 Blood Brain Barrier + 0.8378 Caco-2 permeable - 0.6136 P-glycoprotein substrate Non-substrate 0.5493 P-glycoprotein inhibitor I Non-inhibitor 0.848 P-glycoprotein inhibitor II Non-inhibitor 0.8235 Renal organic cation transporter Non-inhibitor 0.8862 CYP450 2C9 substrate Non-substrate 0.6174 CYP450 2D6 substrate Non-substrate 0.8217 CYP450 3A4 substrate Substrate 0.5647 CYP450 1A2 substrate Non-inhibitor 0.5943 CYP450 2C9 inhibitor Inhibitor 0.5421 CYP450 2D6 inhibitor Non-inhibitor 0.9096 CYP450 2C19 inhibitor Inhibitor 0.7132 CYP450 3A4 inhibitor Non-inhibitor 0.7847 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7 Ames test Non AMES toxic 0.792 Carcinogenicity Non-carcinogens 0.8519 Biodegradation Not ready biodegradable 0.8841 Rat acute toxicity 2.3054 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9152 hERG inhibition (predictor II) Non-inhibitor 0.7169
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0fl9-0492500000-7f780f8cb4b94ff50a58 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0910000000-d237ae6f48b75eaea137 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001r-5900000000-a485efb9006e1b18bc0d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-3932200000-f5662ae0a4f7099c2fc2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9100000000-60fc8618e229e94fca41 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00dm-3920000000-b89fece21c581332326a 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]- 186.7337 predictedDeepCCS 1.0 (2019) [M+H]+ 189.0917 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.50563 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlycogen phosphorylase, muscle form
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Allosteric enzyme that catalyzes the rate-limiting step in glycogen catabolism, the phosphorolytic cleavage of glycogen to produce glucose-1-phosphate, and plays a central role in maintaining cellular and organismal glucose homeostasis
- Specific Function
- glycogen phosphorylase activity
- Gene Name
- PYGM
- Uniprot ID
- P11217
- Uniprot Name
- Glycogen phosphorylase, muscle form
- Molecular Weight
- 97091.265 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 11, 2007 17:49 / Updated at June 12, 2020 16:52