1,3-DIPHENYLUREA

Identification

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Name
1,3-DIPHENYLUREA
Accession Number
DB07496
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
94YD8RMX5B
CAS number
Not Available
Weight
Average: 212.2472
Monoisotopic: 212.094963016
Chemical Formula
C13H12N2O
InChI Key
GWEHVDNNLFDJLR-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)
IUPAC Name
1,3-diphenylurea
SMILES
O=C(NC1=CC=CC=C1)NC1=CC=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UEpoxide hydrolaseNot AvailableMycobacterium tuberculosis
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
Human Metabolome Database
HMDB0032066
PubChem Compound
7595
PubChem Substance
99443967
ChemSpider
7314
BindingDB
25725
ChEBI
41320
ChEMBL
CHEMBL354676
HET
BSU
PDB Entries
2zjf / 3e85 / 5ai5 / 5cw2

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 Solubility0.0912 mg/mLALOGPS
logP3.1ALOGPS
logP3.12ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.53ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area41.13 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity66.05 m3·mol-1ChemAxon
Polarizability21.91 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9557
Blood Brain Barrier+0.9834
Caco-2 permeable+0.5188
P-glycoprotein substrateNon-substrate0.7756
P-glycoprotein inhibitor INon-inhibitor0.9384
P-glycoprotein inhibitor IINon-inhibitor0.9287
Renal organic cation transporterNon-inhibitor0.8711
CYP450 2C9 substrateNon-substrate0.6587
CYP450 2D6 substrateNon-substrate0.7874
CYP450 3A4 substrateNon-substrate0.767
CYP450 1A2 substrateNon-inhibitor0.5775
CYP450 2C9 inhibitorNon-inhibitor0.6417
CYP450 2D6 inhibitorNon-inhibitor0.945
CYP450 2C19 inhibitorNon-inhibitor0.5904
CYP450 3A4 inhibitorNon-inhibitor0.9111
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7015
Ames testNon AMES toxic0.9403
CarcinogenicityNon-carcinogens0.705
BiodegradationNot ready biodegradable0.9
Rat acute toxicity1.5472 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9399
hERG inhibition (predictor II)Non-inhibitor0.938
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
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-8c505da083f3fc7e2911
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-a0fa514c3fc79d9ab070
GC-MS Spectrum - EI-BGC-MSsplash10-01ox-9040000000-aeb7951e27e369a7e434
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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Isoureas / Propargyl-type 1,3-dipolar organic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Monocyclic benzene moiety / Isourea / Organic 1,3-dipolar compound / Propargyl-type 1,3-dipolar organic compound / Carboximidic acid derivative / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Organooxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
ureas (CHEBI:41320)

Targets

Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
General Function
Protein homodimerization activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
P95276
Uniprot Name
Epoxide hydrolase
Molecular Weight
39297.085 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 15:22 / Updated on November 02, 2019 02:11