Identification
- Generic Name
- N-(1-adamantyl)-N'-(4-guanidinobenzyl)urea
- DrugBank Accession Number
- DB03782
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-(1-adamantyl)-N'-(4-guanidinobenzyl)urea (DB03782)
- Weight
- Average: 341.459
Monoisotopic: 341.221560509 - Chemical Formula
- C19H27N5O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism UUrokinase-type plasminogen activator Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
- PDB Entries
- 1ejn
Clinical Trials
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
Property Value Source Water Solubility 0.0334 mg/mL ALOGPS logP 2.11 ALOGPS logP 1.51 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 14.74 Chemaxon pKa (Strongest Basic) 10.96 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 105.53 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 99.24 m3·mol-1 Chemaxon Polarizability 38.15 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9879 Blood Brain Barrier + 0.9815 Caco-2 permeable - 0.596 P-glycoprotein substrate Substrate 0.5989 P-glycoprotein inhibitor I Non-inhibitor 0.8648 P-glycoprotein inhibitor II Inhibitor 0.7221 Renal organic cation transporter Non-inhibitor 0.5197 CYP450 2C9 substrate Non-substrate 0.7406 CYP450 2D6 substrate Non-substrate 0.6433 CYP450 3A4 substrate Non-substrate 0.6206 CYP450 1A2 substrate Inhibitor 0.5176 CYP450 2C9 inhibitor Non-inhibitor 0.7492 CYP450 2D6 inhibitor Non-inhibitor 0.7086 CYP450 2C19 inhibitor Non-inhibitor 0.6306 CYP450 3A4 inhibitor Non-inhibitor 0.6971 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.612 Ames test Non AMES toxic 0.5838 Carcinogenicity Non-carcinogens 0.7975 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5396 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9644 hERG inhibition (predictor II) Non-inhibitor 0.7663
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
Targets
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- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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