Identification
- Generic Name
- L-Eflornithine
- DrugBank Accession Number
- DB03856
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Investigational
- Structure
Structure for L-Eflornithine (DB03856)
- Weight
- Average: 182.1685
Monoisotopic: 182.086684048 - Chemical Formula
- C6H12F2N2O2
- Synonyms
- (-)-2-difluoromethylornithine
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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UOrnithine decarboxylase 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. 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-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
- L-alpha-amino acids
- Alternative Parents
- D-alpha-amino acids / Halogenated fatty acids / Branched fatty acids / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organofluorides / Organic oxides / Monoalkylamines show 3 more
- Substituents
- Aliphatic acyclic compound / Alkyl fluoride / Alkyl halide / Amine / Amino acid / Branched fatty acid / Carbonyl group / Carboxylic acid / D-alpha-amino acid / Fatty acid show 15 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- C780YUS9YI
- CAS number
- 66640-93-5
- InChI Key
- VLCYCQAOQCDTCN-ZCFIWIBFSA-N
- InChI
- InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/t6-/m1/s1
- IUPAC Name
- (2S)-2,5-diamino-2-(difluoromethyl)pentanoic acid
- SMILES
- NCCC[C@@](N)(C(F)F)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6992039
- PubChem Substance
- 46506167
- ChemSpider
- 5360201
- ChEMBL
- CHEMBL222838
- ZINC
- ZINC000052971887
- PDBe Ligand
- DMO
- PDB Entries
- 2tod
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 50.0 mg/mL ALOGPS logP -2 ALOGPS logP -2.9 Chemaxon logS -0.56 ALOGPS pKa (Strongest Acidic) 2.19 Chemaxon pKa (Strongest Basic) 10.2 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 89.34 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 37.73 m3·mol-1 Chemaxon Polarizability 15.82 Å3 Chemaxon Number of Rings 0 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
Property Value Probability Human Intestinal Absorption + 0.9156 Blood Brain Barrier + 0.9425 Caco-2 permeable - 0.6464 P-glycoprotein substrate Non-substrate 0.6183 P-glycoprotein inhibitor I Non-inhibitor 0.9458 P-glycoprotein inhibitor II Non-inhibitor 0.9216 Renal organic cation transporter Non-inhibitor 0.8928 CYP450 2C9 substrate Non-substrate 0.8579 CYP450 2D6 substrate Non-substrate 0.7758 CYP450 3A4 substrate Non-substrate 0.7531 CYP450 1A2 substrate Non-inhibitor 0.9046 CYP450 2C9 inhibitor Non-inhibitor 0.9192 CYP450 2D6 inhibitor Non-inhibitor 0.923 CYP450 2C19 inhibitor Non-inhibitor 0.9026 CYP450 3A4 inhibitor Non-inhibitor 0.8309 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9832 Ames test AMES toxic 0.5656 Carcinogenicity Non-carcinogens 0.7857 Biodegradation Not ready biodegradable 0.9722 Rat acute toxicity 2.1708 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9954 hERG inhibition (predictor II) Non-inhibitor 0.878
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein homodimerization activity
- Specific Function
- Key enzyme of polyamine biosynthesis that converts ornithine into putrescine, which is the precursor for the polyamines, spermidine and spermine.
- Gene Name
- ODC1
- Uniprot ID
- P11926
- Uniprot Name
- Ornithine decarboxylase
- Molecular Weight
- 51147.73 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