Identification
- Generic Name
- 7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID
- DrugBank Accession Number
- DB04642
- Background
-
Not Available
- Type
- Small Molecule
- 组
- Experimental
- Structure
-
Structure for 7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID (DB04642)
- Weight
-
Average: 487.761
Monoisotopic: 486.051604913 - Chemical Formula
- C21H21Cl3N2O5
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - 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
-
Improve decision support & research outcomesWith structured adverse effects data, including:blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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 byClassyfire
-
- 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/Phenoxy compounds/Phenol ethers/Benzoyl derivatives/Medium-chain fatty acids/Dichlorobenzenes/Alkyl aryl ethers/Halogenated fatty acids/Aryl chlorides/Vinylogous卤化物 show 9 more
- Substituents
- 1,3-dichlorobenzene/2-halobenzoic acid or derivatives/Alkyl aryl ether/Aromatic homomonocyclic compound/Aryl chloride/芳基卤化物/Benzoic acid or derivatives/Benzoyl/Carbonic acid derivative/Carbonyl group show 25 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
- XQTOWNDCHQJXOQ-UHFFFAOYSA-N
- InChI
-
InChI=1S/C21H21Cl3N2O5/c22-15-8-5-4-7-14(15)20(29)26-21(30)25-13-11-16(23)19(17(24)12-13)31-10-6-2-1-3-9-18(27)28/h4-5,7-8,11-12H,1-3,6,9-10H2,(H,27,28)(H2,25,26,29,30)
- IUPAC Name
-
7-[2,6-dichloro-4-({[(2-chlorophenyl)formamido]carbonyl}amino)phenoxy]heptanoic acid
- SMILES
-
OC(=O)CCCCCCOC1=C(Cl)C=C(NC(=O)NC(=O)C2=CC=CC=C2Cl)C=C1Cl
References
- 一般引用
- Not Available
- External Links
-
- PubChem Compound
- 5326884
- PubChem Substance
- 46504997
- ChemSpider
- 4484176
- ZINC
- ZINC000012504445
- PDBe Ligand
- BN2
- PDB Entries
- 1wut
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
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 0.000162 mg/mL ALOGPS logP 5.21 ALOGPS logP 5.71 Chemaxon logS -6.5 ALOGPS pKa (Strongest Acidic) 3.94 Chemaxon pKa (Strongest Basic) -4.9 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 10 Chemaxon Refractivity 120.05 m3·mol-1 Chemaxon Polarizability 47.62 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like规则 No Chemaxon - Predicted ADMET Features
-
Property Value Probability Human Intestinal Absorption - 0.5941 Blood Brain Barrier + 0.8813 Caco-2 permeable - 0.6346 P-glycoprotein substrate Non-substrate 0.5907 P-glycoprotein inhibitor I Non-inhibitor 0.7552 P-glycoprotein inhibitor II Non-inhibitor 0.8959 Renal organic cation transporter Non-inhibitor 0.86 CYP450 2C9 substrate Non-substrate 0.662 CYP450 2D6 substrate Non-substrate 0.8217 CYP450 3A4 substrate Non-substrate 0.5462 CYP450 1A2 substrate Non-inhibitor 0.5414 CYP450 2C9 inhibitor Non-inhibitor 0.6059 CYP450 2D6 inhibitor Non-inhibitor 0.9165 CYP450 2C19 inhibitor Inhibitor 0.7032 CYP450 3A4 inhibitor Non-inhibitor 0.7628 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.52 Ames test Non AMES toxic 0.7971 Carcinogenicity Non-carcinogens 0.8904 Biodegradation Not ready biodegradable 0.7565 Rat acute toxicity 2.2640 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8146 hERG inhibition (predictor II) Non-inhibitor 0.7342
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
-
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
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insights and accelerate drug research.
insights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Pyridoxal phosphate 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
- PYGM
- Uniprot ID
- P11217
- Uniprot Name
- Glycogen phosphorylase, muscle form
- 分子量
- 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