NAV

1,3-diphenylurea

Identification

Generic Name
1,3-diphenylurea
DrugBank Accession Number
DB07496
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 212.2472
Monoisotopic: 212.094963016
Chemical Formula
C13H12N2O
Synonyms
  • Carbanilide
  • Diphenylcarbamide
  • Diphenylurea
  • N-phenyl-N'-phenylurea
  • N,N'-diphenylurea
  • s-diphenylurea
  • sym-diphenylurea
External IDs
  • USAF EK-534
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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
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

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 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
Aromatic homomonocyclic compound / Carboximidic acid derivative / Hydrocarbon derivative / Isourea / Monocyclic benzene moiety / Organic 1,3-dipolar compound / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
ureas (CHEBI:41320)
Affected organisms
Not Available

Chemical Identifiers

UNII
94YD8RMX5B
CAS number
102-07-8
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

References

General References
Not Available
Human Metabolome Database
HMDB0032066
PubChem Compound
7595
PubChem Substance
99443967
ChemSpider
7314
BindingDB
25725
ChEBI
41320
ChEMBL
CHEMBL354676
ZINC
ZINC000012416741
PDBe Ligand
BSU
Wikipedia
1,3-Diphenylurea
PDB Entries
2zjf / 3e85 / 5ai5 / 5cw2

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 Solubility0.0912 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-MSsplash10-0006-9210000000-2605b48ba77a432353bb
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/MSsplash10-0229-0950000000-7fa0631d1ff4be029c97
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-2fb8785b516ba3351f03
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-28174dae4cad76c9aef1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-ac8d7a3143fb5bd7a1a4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-9200000000-03949169cd28681df7d3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-6a5d3336a08a729e2344
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]-157.8031013
predicted
DarkChem Lite v0.1.0
[M-H]-157.7106013
predicted
DarkChem Lite v0.1.0
[M-H]-158.1210013
predicted
DarkChem Lite v0.1.0
[M-H]-145.20526
predicted
DeepCCS 1.0 (2019)
[M+H]+159.6588013
predicted
DarkChem Lite v0.1.0
[M+H]+158.8912013
predicted
DarkChem Lite v0.1.0
[M+H]+158.9651013
predicted
DarkChem Lite v0.1.0
[M+H]+147.57819
predicted
DeepCCS 1.0 (2019)
[M+Na]+157.9129013
predicted
DarkChem Lite v0.1.0
[M+Na]+157.7485013
predicted
DarkChem Lite v0.1.0
[M+Na]+157.6360013
predicted
DarkChem Lite v0.1.0
[M+Na]+153.82373
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Epoxide hydrolase
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. [Article]

Drug created at September 15, 2010 21:22 / Updated at June 12, 2020 16:52