N-(1-Adamantyl)-N'-(4-Guanidinobenzyl)Urea

Identification

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Name
N-(1-Adamantyl)-N'-(4-Guanidinobenzyl)Urea
Accession Number
DB03782  (EXPT00454)
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: 341.4506
Monoisotopic: 341.221560511
Chemical Formula
C19H27N5O
InChI Key
YQPLKJCBEOVDBS-CSVIQDERSA-N
InChI
InChI=1S/C19H27N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H4,20,21,23)(H2,22,24,25)/t13-,14+,15-,19-
IUPAC Name
3-(adamantan-1-yl)-1-[(4-carbamimidamidophenyl)methyl]urea
SMILES
[H]C12CC3([H])CC([H])(C1)CC(C2)(C3)NC(=O)NCC1=CC=C(NC(N)=N)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
4286
PubChem Substance
46507016
ChemSpider
16743825
BindingDB
16176
HET
AGB
PDB Entries
1ejn

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 Solubility0.0461 mg/mLALOGPS
logP2.37ALOGPS
logP1.87ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)14.94ChemAxon
pKa (Strongest Basic)10.34ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area103.03 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity109.3 m3·mol-1ChemAxon
Polarizability38.29 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9879
Blood Brain Barrier+0.9815
Caco-2 permeable-0.596
P-glycoprotein substrateSubstrate0.5989
P-glycoprotein inhibitor INon-inhibitor0.8648
P-glycoprotein inhibitor IIInhibitor0.7221
Renal organic cation transporterNon-inhibitor0.5197
CYP450 2C9 substrateNon-substrate0.7406
CYP450 2D6 substrateNon-substrate0.6433
CYP450 3A4 substrateNon-substrate0.6206
CYP450 1A2 substrateInhibitor0.5176
CYP450 2C9 inhibitorNon-inhibitor0.7492
CYP450 2D6 inhibitorNon-inhibitor0.7086
CYP450 2C19 inhibitorNon-inhibitor0.6306
CYP450 3A4 inhibitorNon-inhibitor0.6971
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.612
Ames testNon AMES toxic0.5838
CarcinogenicityNon-carcinogens0.7975
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5396 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9644
hERG inhibition (predictor II)Non-inhibitor0.7663
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

Classification
Not classified

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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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 June 04, 2019 05:56