N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA

Identification

Name
N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA
Accession Number
DB07968
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 338.718
Monoisotopic: 338.046962794
Chemical Formula
C15H12ClFN2O4
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlycogen phosphorylase, liver formNot AvailableHumans
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
Toxicity
Not Available
Affected organisms
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

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

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.0113 mg/mLALOGPS
logP3.53ALOGPS
logP3.01ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)7.19ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area87.66 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity83.3 m3·mol-1ChemAxon
Polarizability31.12 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8591
Blood Brain Barrier+0.7478
Caco-2 permeable-0.5462
P-glycoprotein substrateNon-substrate0.6228
P-glycoprotein inhibitor INon-inhibitor0.8551
P-glycoprotein inhibitor IINon-inhibitor0.8869
Renal organic cation transporterNon-inhibitor0.9296
CYP450 2C9 substrateNon-substrate0.5098
CYP450 2D6 substrateNon-substrate0.8285
CYP450 3A4 substrateNon-substrate0.5893
CYP450 1A2 substrateNon-inhibitor0.5163
CYP450 2C9 inhibitorNon-inhibitor0.6555
CYP450 2D6 inhibitorNon-inhibitor0.819
CYP450 2C19 inhibitorNon-inhibitor0.6683
CYP450 3A4 inhibitorNon-inhibitor0.7008
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5869
Ames testNon AMES toxic0.7863
CarcinogenicityNon-carcinogens0.7668
BiodegradationNot ready biodegradable0.98
Rat acute toxicity2.4767 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9225
hERG inhibition (predictor II)Non-inhibitor0.8261
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
N-benzoyl-n'-phenylurea / Methoxyphenol / 2-halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / Halobenzoic acid or derivatives / 4-alkoxyphenol / Benzoic acid or derivatives / Methoxyaniline / Phenoxy compound / Anisole
show 29 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:27 / Updated on March 01, 2020 20:08

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