Identification
- Generic Name
- (4s)-5-Fluoro-L-Leucine
- DrugBank Accession Number
- DB02542
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (4s)-5-Fluoro-L-Leucine (DB02542)
- Weight
- Average: 149.1634
Monoisotopic: 149.085206838 - Chemical Formula
- C6H12FNO2
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPolyubiquitin-B 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
- 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
- Methyl-branched fatty acids / Halogenated fatty acids / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organofluorides / Organic oxides / Monoalkylamines / Hydrocarbon derivatives show 2 more
- Substituents
- Aliphatic acyclic compound / Alkyl fluoride / Alkyl halide / Amine / Amino acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Fatty acid / Fatty acyl show 15 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FHOARJRQRXAPOF-WHFBIAKZSA-N
- InChI
- InChI=1S/C6H12FNO2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5-/m0/s1
- IUPAC Name
- (2S,4S)-2-amino-5-fluoro-4-methylpentanoic acid
- SMILES
- C[C@H](CF)C[C@H](N)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1ogw
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 62.0 mg/mL ALOGPS logP -2.4 ALOGPS logP -2.1 Chemaxon logS -0.38 ALOGPS pKa (Strongest Acidic) 2.52 Chemaxon pKa (Strongest Basic) 9.52 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.32 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 34.33 m3·mol-1 Chemaxon Polarizability 14.42 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 + 0.9918 Blood Brain Barrier + 0.8471 Caco-2 permeable - 0.7741 P-glycoprotein substrate Non-substrate 0.7022 P-glycoprotein inhibitor I Non-inhibitor 0.9778 P-glycoprotein inhibitor II Non-inhibitor 0.9846 Renal organic cation transporter Non-inhibitor 0.9414 CYP450 2C9 substrate Non-substrate 0.801 CYP450 2D6 substrate Non-substrate 0.7761 CYP450 3A4 substrate Non-substrate 0.7389 CYP450 1A2 substrate Non-inhibitor 0.9309 CYP450 2C9 inhibitor Non-inhibitor 0.942 CYP450 2D6 inhibitor Non-inhibitor 0.9195 CYP450 2C19 inhibitor Non-inhibitor 0.9511 CYP450 3A4 inhibitor Non-inhibitor 0.9065 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9916 Ames test Non AMES toxic 0.7494 Carcinogenicity Non-carcinogens 0.697 Biodegradation Not ready biodegradable 0.7764 Rat acute toxicity 2.0938 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9927 hERG inhibition (predictor II) Non-inhibitor 0.9616
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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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquitin: Exists either covalently attached to another protein, or free (unanchored). When covalently bound, it is conjugated to target proteins via an isopeptide bond either as a monomer (monoubiquitin), a polymer linked via different Lys residues of the ubiquitin (polyubiquitin chains) or a linear polymer linked via the initiator Met of the ubiquitin (linear polyubiquitin chains). Polyubiquitin chains, when attached to a target protein, have different functions depending on the Lys residue of the ubiquitin that is linked: Lys-6-linked may be involved in DNA repair; Lys-11-linked is involved in ERAD (endoplasmic reticulum-associated degradation) and in cell-cycle regulation; Lys-29-linked is involved in lysosomal degradation; Lys-33-linked is involved in kinase modification; Lys-48-linked is involved in protein degradation via the proteasome; Lys-63-linked is involved in endocytosis, DNA-damage responses as well as in signaling processes leading to activation of the transcription factor NF-kappa-B. Linear polymer chains formed via attachment by the initiator Met lead to cell signaling. Ubiquitin is usually conjugated to Lys residues of target proteins, however, in rare cases, conjugation to Cys or Ser residues has been observed. When polyubiquitin is free (unanchored-polyubiquitin), it also has distinct roles, such as in activation of protein kinases, and in signaling.
- Specific Function
- Not Available
- Gene Name
- UBB
- Uniprot ID
- P0CG47
- Uniprot Name
- Polyubiquitin-B
- Molecular Weight
- 25761.46 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 August 01, 2020 13:43