NAV

UK-396,082

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
UK-396,082
DrugBank Accession Number
DB12099
Background

UK-396,082 has been used in trials studying the basic science of Safety, Phase 1, Toleration, Multiple Dose, and Pharmacokinetic.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 239.314
Monoisotopic: 239.163376931
Chemical Formula
C12H21N3O2
Synonyms
Not Available
External IDs
  • UK 396082
  • UK-396082
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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
Not Available
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as delta amino acids and derivatives. These are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Delta amino acids and derivatives
Alternative Parents
Imidazolyl carboxylic acids and derivatives / Aralkylamines / N-substituted imidazoles / Heteroaromatic compounds / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organic oxides / Monoalkylamines
show 2 more
Substituents
Amine / Amino acid / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonyl group / Carboxylic acid / Delta amino acid or derivatives / Heteroaromatic compound
show 13 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
2Q5861SUIG
CAS number
400044-47-5
InChI Key
OTDGPKRCQXSTPV-JTQLQIEISA-N
InChI
InChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1
IUPAC Name
(2S)-5-amino-2-[(1-propyl-1H-imidazol-4-yl)methyl]pentanoic acid
SMILES
[H][C@](CCCN)(CC1=CN(CCC)C=N1)C(O)=O

References

General References
Not Available
PubChem Compound
11241908
PubChem Substance
347828403
ChemSpider
9416945
BindingDB
50226610
ChEMBL
CHEMBL398110
ZINC
ZINC000001910640
PDBe Ligand
720
PDB Entries
2jew

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceMultiple Dose / Pharmacokinetics / Phase 1 / Safety / Toleration1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.58 mg/mLALOGPS
logP-1ALOGPS
logP-1.5Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)4.21Chemaxon
pKa (Strongest Basic)10.21Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area81.14 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity66.03 m3·mol-1Chemaxon
Polarizability27.01 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-9510000000-1aace493a0f1c2b75fae
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fu-0190000000-a961b20aa35341e8ea57
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0190000000-f431e6b564b07a3f7bc0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00e9-4950000000-08934389d79286c2930e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ei-4910000000-fa0500a917370beb1ede
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9500000000-a4198b162ddfcf6c656a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9410000000-98d6822d76db589ea4aa
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-172.9930968
predicted
DarkChem Lite v0.1.0
[M-H]-153.9335
predicted
DeepCCS 1.0 (2019)
[M+H]+174.0947968
predicted
DarkChem Lite v0.1.0
[M+H]+156.29152
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.7855968
predicted
DarkChem Lite v0.1.0
[M+Na]+162.38466
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:21 / Updated at June 12, 2020 16:53