NAV

N-(1-adamantyl)-N'-(4-guanidinobenzyl)urea

Identification

Generic Name
N-(1-adamantyl)-N'-(4-guanidinobenzyl)urea
DrugBank Accession Number
DB03782
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 341.459
Monoisotopic: 341.221560509
Chemical Formula
C19H27N5O
Synonyms
Not Available
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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
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

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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
YQPLKJCBEOVDBS-UHFFFAOYSA-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)
IUPAC Name
3-(adamantan-1-yl)-1-({4-[(diaminomethylidene)amino]phenyl}methyl)urea
SMILES
NC(N)=NC1=CC=C(CNC(=O)NC23CC4CC(CC(C4)C2)C3)C=C1

References

General References
Not Available
PubChem Compound
4286
PubChem Substance
46507016
ChemSpider
4135
BindingDB
16176
ZINC
ZINC000003874320
PDBe Ligand
AGB
PDB Entries
1ejn

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 Solubility0.0334 mg/mLALOGPS
logP2.11ALOGPS
logP1.51Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)14.74Chemaxon
pKa (Strongest Basic)10.96Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area105.53 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity99.24 m3·mol-1Chemaxon
Polarizability38.15 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 MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0952000000-7ed3e4ac0cede0f96cf9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0209000000-868b035a873548a22654
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0904000000-2c0bb3281c8f7c3e3931
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-5901000000-ae1619d3046b685de5ae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-7c6512b0b8b8429b9475
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-3900000000-b3579aa6278d6fe8b005
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Urokinase-type plasminogen activator
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. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52