5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID
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Identification
- Generic Name
- 5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID
- DrugBank Accession Number
- DB04645
- 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 / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Dichlorobenzenes / Toluenes / 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 23 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
- NJJIFGCFUDDBSP-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H20Cl2N2O5/c1-12-16(5-4-6-17(12)29-10-3-2-7-18(25)26)23-20(28)24-19(27)14-9-8-13(21)11-15(14)22/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,25,26)(H2,23,24,27,28)
- IUPAC Name
- 5-(3-{[(2,4-dichlorobenzoyl)carbamoyl]amino}-2-methylphenoxy)pentanoic acid
- SMILES
- CC1=C(NC(=O)NC(=O)C2=CC=C(Cl)C=C2Cl)C=CC=C1OCCCCC(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5326887
- PubChem Substance
- 46507045
- ChemSpider
- 4484179
- ZINC
- ZINC000012504448
- PDBe Ligand
- BN5
- PDB Entries
- 1wv1
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 0.000836 mg/mL ALOGPS logP 4.23 ALOGPS logP 4.73 Chemaxon logS -5.7 ALOGPS pKa (Strongest Acidic) 4.19 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 8 Chemaxon Refractivity 111.09 m3·mol-1 Chemaxon Polarizability 44.26 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 - 0.5803 Blood Brain Barrier + 0.8513 Caco-2 permeable - 0.6224 P-glycoprotein substrate Substrate 0.5178 P-glycoprotein inhibitor I Non-inhibitor 0.8012 P-glycoprotein inhibitor II Non-inhibitor 0.8761 Renal organic cation transporter Non-inhibitor 0.8803 CYP450 2C9 substrate Non-substrate 0.5746 CYP450 2D6 substrate Non-substrate 0.8145 CYP450 3A4 substrate Substrate 0.5265 CYP450 1A2 substrate Non-inhibitor 0.5706 CYP450 2C9 inhibitor Inhibitor 0.5 CYP450 2D6 inhibitor Non-inhibitor 0.894 CYP450 2C19 inhibitor Inhibitor 0.7253 CYP450 3A4 inhibitor Non-inhibitor 0.7687 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6771 Ames test Non AMES toxic 0.7985 Carcinogenicity Non-carcinogens 0.8726 Biodegradation Not ready biodegradable 0.8224 Rat acute toxicity 2.2811 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8566 hERG inhibition (predictor II) Non-inhibitor 0.6423
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00dr-0539500000-6ad751955de4a7846d48 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6x-9360000000-bfe99a61a76fb2f59f45 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000b-2911000000-7b654aa8c1c071752bd0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00b9-3926000000-7efdd3661d3db3d5f3eb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9100000000-bdfd26244ba7582e9aa1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-006t-1921000000-23ec2307f0128ba1773a 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]- 192.76094 predictedDeepCCS 1.0 (2019) [M+H]+ 195.11894 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.10783 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