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

Identification

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Name
1-(2-Amidinophenyl)-3-(Phenoxyphenyl)Urea
Accession Number
DB03337  (EXPT01636)
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: 346.3825
Monoisotopic: 346.14297584
Chemical Formula
C20H18N4O2
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
444581
PubChem Substance
46508768
ChemSpider
392470
ChEMBL
CHEMBL1233097
HET
GP8
PDB Entries
1bjv

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 Solubility0.021 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-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 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
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Substituents
Diphenylether / Diaryl ether / N-phenylurea / Phenoxy compound / Phenol ether / Carbonic acid derivative / Urea / Amidine / Carboxylic acid amidine / Ether
show 10 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on August 02, 2019 07:16