UK-396,082
Star0
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
- Weight
- Average: 239.314
Monoisotopic: 239.163376931 - Chemical Formula
- C12H21N3O2
- Synonyms
- Not Available
- External IDs
- UK 396082
- UK-396082
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!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
- 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
- External Links
- PubChem Compound
- 11241908
- PubChem Substance
- 347828403
- ChemSpider
- 9416945
- BindingDB
- 50226610
- ChEMBL
- CHEMBL398110
- ZINC
- ZINC000001910640
- PDBe Ligand
- 720
- PDB Entries
- 2jew
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Basic Science Multiple Dose / Pharmacokinetics / Phase 1 / Safety / Toleration 1
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
Property Value Source Water Solubility 1.58 mg/mL ALOGPS logP -1 ALOGPS logP -1.5 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 4.21 Chemaxon pKa (Strongest Basic) 10.21 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 81.14 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 66.03 m3·mol-1 Chemaxon Polarizability 27.01 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-9510000000-1aace493a0f1c2b75fae Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-05fu-0190000000-a961b20aa35341e8ea57 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0190000000-f431e6b564b07a3f7bc0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00e9-4950000000-08934389d79286c2930e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00ei-4910000000-fa0500a917370beb1ede Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9500000000-a4198b162ddfcf6c656a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-9410000000-98d6822d76db589ea4aa Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 172.9930968 predictedDarkChem Lite v0.1.0 [M-H]- 153.9335 predictedDeepCCS 1.0 (2019) [M+H]+ 174.0947968 predictedDarkChem Lite v0.1.0 [M+H]+ 156.29152 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.7855968 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.38466 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:21 / Updated at June 12, 2020 16:53