NAV

N-Cyclohexyl-N'-(4-Iodophenyl)Urea

Identification

Generic Name
N-Cyclohexyl-N'-(4-Iodophenyl)Urea
DrugBank Accession Number
DB02029
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 344.1914
Monoisotopic: 344.038556596
Chemical Formula
C13H17IN2O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBifunctional epoxide hydrolase 2Not 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

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-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
N-phenylureas
Direct Parent
N-phenylureas
Alternative Parents
Iodobenzenes / Aryl iodides / Ureas / Organopnictogen compounds / Organonitrogen compounds / Organoiodides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aromatic homomonocyclic compound / Aryl halide / Aryl iodide / Carbonic acid derivative / Carbonyl group / Halobenzene / Hydrocarbon derivative / Iodobenzene / N-phenylurea / Organic nitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
organoiodine compound, ureas (CHEBI:41480)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
AQTBUVAFYDVTFD-UHFFFAOYSA-N
InChI
InChI=1S/C13H17IN2O/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)
IUPAC Name
3-cyclohexyl-1-(4-iodophenyl)urea
SMILES
IC1=CC=C(NC(=O)NC2CCCCC2)C=C1

References

General References
Not Available
PubChem Compound
4357
PubChem Substance
46508430
ChemSpider
4204
BindingDB
129304
ChEBI
41480
ChEMBL
CHEMBL1231797
ZINC
ZINC000001003537
PDBe Ligand
CIU
PDB Entries
1ek1 / 1vj5

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0214 mg/mLALOGPS
logP3.89ALOGPS
logP3.83Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)13.51Chemaxon
pKa (Strongest Basic)-2.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area41.13 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity78.87 m3·mol-1Chemaxon
Polarizability30.61 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8209
Blood Brain Barrier+0.9807
Caco-2 permeable-0.5331
P-glycoprotein substrateNon-substrate0.5742
P-glycoprotein inhibitor INon-inhibitor0.7942
P-glycoprotein inhibitor IINon-inhibitor0.9303
Renal organic cation transporterNon-inhibitor0.7444
CYP450 2C9 substrateNon-substrate0.6836
CYP450 2D6 substrateNon-substrate0.7693
CYP450 3A4 substrateNon-substrate0.642
CYP450 1A2 substrateNon-inhibitor0.7962
CYP450 2C9 inhibitorNon-inhibitor0.6954
CYP450 2D6 inhibitorNon-inhibitor0.9237
CYP450 2C19 inhibitorInhibitor0.7661
CYP450 3A4 inhibitorNon-inhibitor0.8817
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7765
Ames testNon AMES toxic0.8507
CarcinogenicityNon-carcinogens0.8701
BiodegradationNot ready biodegradable0.9881
Rat acute toxicity2.0488 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8132
hERG inhibition (predictor II)Non-inhibitor0.7335
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-MSsplash10-014i-5192000000-ce2020f4276db04fe433
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-005a-9804000000-79eebd7eb981df4cb54f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1039000000-88d438cabb95bf674177
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9034000000-2cdee4328bd8d76c38f7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ou-5981000000-acf63ec782cd44103491
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05o0-9062000000-69cb4b23da5eb17d1cbf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-9541000000-4880c02be2b067608123
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-167.97607
predicted
DeepCCS 1.0 (2019)
[M+H]+170.33409
predicted
DeepCCS 1.0 (2019)
[M+Na]+176.42738
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Bifunctional epoxide hydrolase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Toxic substance binding
Specific Function
Bifunctional enzyme. The C-terminal domain has epoxide hydrolase activity and acts on epoxides (alkene oxides, oxiranes) and arene oxides. Plays a role in xenobiotic metabolism by degrading potenti...
Gene Name
EPHX2
Uniprot ID
P34913
Uniprot Name
Bifunctional epoxide hydrolase 2
Molecular Weight
62615.22 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52