NAV

1-(2-Amidinophenyl)-3-(Phenoxyphenyl)Urea

Identification

Generic Name
1-(2-Amidinophenyl)-3-(Phenoxyphenyl)Urea
DrugBank Accession Number
DB03337
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 346.3825
Monoisotopic: 346.14297584
Chemical Formula
C20H18N4O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTrypsin-1Not 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 diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylethers
Direct Parent
Diphenylethers
Alternative Parents
Diarylethers / N-phenylureas / Phenoxy compounds / Phenol ethers / Ureas / Carboximidamides / Carboxamidines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Amidine / Aromatic homomonocyclic compound / Carbonic acid derivative / Carbonyl group / Carboximidamide / Carboxylic acid amidine / Diaryl ether / Diphenylether / Ether / Hydrocarbon derivative
show 10 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
ZHCAYBOLUMAUQX-UHFFFAOYSA-N
InChI
InChI=1S/C20H18N4O2/c21-19(22)14-6-8-15(9-7-14)23-20(25)24-16-10-12-18(13-11-16)26-17-4-2-1-3-5-17/h1-13H,(H3,21,22)(H2,23,24,25)
IUPAC Name
3-(4-carbamimidoylphenyl)-1-(4-phenoxyphenyl)urea
SMILES
NC(=N)C1=CC=C(NC(=O)NC2=CC=C(OC3=CC=CC=C3)C=C2)C=C1

References

General References
Not Available
PubChem Compound
444581
PubChem Substance
46508768
ChemSpider
392470
ChEMBL
CHEMBL1233097
ZINC
ZINC000000009048
PDBe Ligand
GP8
PDB Entries
1bjv

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 Solubility0.021 mg/mLALOGPS
logP3.16ALOGPS
logP2.93Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)11.81Chemaxon
pKa (Strongest Basic)11.19Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area100.23 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity113.97 m3·mol-1Chemaxon
Polarizability36.12 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9915
Blood Brain Barrier+0.9774
Caco-2 permeable-0.6323
P-glycoprotein substrateNon-substrate0.7311
P-glycoprotein inhibitor INon-inhibitor0.9368
P-glycoprotein inhibitor IINon-inhibitor0.91
Renal organic cation transporterNon-inhibitor0.7866
CYP450 2C9 substrateNon-substrate0.6939
CYP450 2D6 substrateNon-substrate0.6843
CYP450 3A4 substrateNon-substrate0.6488
CYP450 1A2 substrateNon-inhibitor0.602
CYP450 2C9 inhibitorNon-inhibitor0.6879
CYP450 2D6 inhibitorNon-inhibitor0.9263
CYP450 2C19 inhibitorNon-inhibitor0.6318
CYP450 3A4 inhibitorNon-inhibitor0.8688
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6311
Ames testNon AMES toxic0.588
CarcinogenicityNon-carcinogens0.7031
BiodegradationNot ready biodegradable0.9708
Rat acute toxicity2.2101 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9577
hERG inhibition (predictor II)Non-inhibitor0.9107
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-MSsplash10-000i-1912000000-7bfa531e5caeb9601355
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0904000000-2d2da6cf98bdd5f0af3b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000t-0908000000-1dd8cf54e6f2afea5d43
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-015a-0719000000-1c5e52e2c9c1fc52dbc9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-6911000000-ccdc6ba8074600e7e02e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0459-2987000000-517cbadf10c2ae158ef1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-8921000000-5c063ab6b13ae874f551
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]-182.76697
predicted
DeepCCS 1.0 (2019)
[M+H]+185.12497
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.17195
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Trypsin-1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
Gene Name
PRSS1
Uniprot ID
P07477
Uniprot Name
Trypsin-1
Molecular Weight
26557.88 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52