1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine

Identification

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Name
1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine
Accession Number
DB07122
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: 253.2991
Monoisotopic: 253.121512117
Chemical Formula
C15H15N3O
InChI Key
MERNPSIIBFTCAI-UHFFFAOYSA-N
InChI
InChI=1S/C15H15N3O/c16-15(17)18-13-8-6-11(7-9-13)10-14(19)12-4-2-1-3-5-12/h1-9H,10H2,(H4,16,17,18)
IUPAC Name
1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine
SMILES
NC(=N)NC1=CC=C(CC(=O)C2=CC=CC=C2)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UUrokinase-type plasminogen activatorNot 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
16758228
PubChem Substance
99443593
ChemSpider
22376304
HET
4PG
PDB Entries
2r2w

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 Solubility0.095 mg/mLALOGPS
logP2.01ALOGPS
logP2.34ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)16.49ChemAxon
pKa (Strongest Basic)10.27ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area78.97 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity87.32 m3·mol-1ChemAxon
Polarizability27.01 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9474
Blood Brain Barrier+0.9266
Caco-2 permeable-0.5699
P-glycoprotein substrateNon-substrate0.6852
P-glycoprotein inhibitor INon-inhibitor0.8263
P-glycoprotein inhibitor IINon-inhibitor0.5956
Renal organic cation transporterNon-inhibitor0.6133
CYP450 2C9 substrateNon-substrate0.7859
CYP450 2D6 substrateNon-substrate0.7566
CYP450 3A4 substrateNon-substrate0.762
CYP450 1A2 substrateNon-inhibitor0.7103
CYP450 2C9 inhibitorNon-inhibitor0.8162
CYP450 2D6 inhibitorNon-inhibitor0.7208
CYP450 2C19 inhibitorNon-inhibitor0.7207
CYP450 3A4 inhibitorNon-inhibitor0.8444
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5692
Ames testAMES toxic0.5815
CarcinogenicityNon-carcinogens0.6287
BiodegradationNot ready biodegradable0.9678
Rat acute toxicity2.7310 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8873
hERG inhibition (predictor II)Non-inhibitor0.9044
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 stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Stilbenes
Sub Class
Not Available
Direct Parent
Stilbenes
Alternative Parents
Alkyl-phenylketones / Benzoyl derivatives / Aryl alkyl ketones / Guanidines / Carboximidamides / Organopnictogen compounds / Organic oxides / Imines / Hydrocarbon derivatives
Substituents
Stilbene / Alkyl-phenylketone / Phenylketone / Benzoyl / Aryl ketone / Aryl alkyl ketone / Monocyclic benzene moiety / Benzenoid / Ketone / Guanidine
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
Specifically cleaves the zymogen plasminogen to form the active enzyme plasmin.
Gene Name
PLAU
Uniprot ID
P00749
Uniprot Name
Urokinase-type plasminogen activator
Molecular Weight
48507.09 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 15:19 / Updated on June 04, 2019 06:34