Identification
- Generic Name
- L-alloisoleucine
- DrugBank Accession Number
- DB01739
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for L-alloisoleucine (DB01739)
- Weight
- Average: 131.1729
Monoisotopic: 131.094628665 - Chemical Formula
- C6H13NO2
- Synonyms
- (2S,3R)-2-amino-3-methylpentanoic acid
- allo-L-isoleucine
- Alloisoleucine
- External IDs
- NSC-206282
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
- 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.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 isoleucine and derivatives. These are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Isoleucine and derivatives
- Alternative Parents
- L-alpha-amino acids / Methyl-branched fatty acids / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Fatty acid / Fatty acyl / Hydrocarbon derivative
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- non-proteinogenic L-alpha-amino acid, alloisoleucine (CHEBI:43433)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 6RNR8XN7S2
- CAS number
- 1509-34-8
- InChI Key
- AGPKZVBTJJNPAG-UHNVWZDZSA-N
- InChI
- InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
- IUPAC Name
- (2S,3R)-2-amino-3-methylpentanoic acid
- SMILES
- CC[C@@H](C)[C@H](N)C(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000557
- PubChem Compound
- 99288
- PubChem Substance
- 46504618
- ChemSpider
- 89698
- ChEBI
- 85338
- ChEMBL
- CHEMBL56053
- ZINC
- ZINC000000388312
- PDBe Ligand
- IIL
- PDB Entries
- 1kmf / 1q4v / 1rh4 / 1tgg / 3i2l / 5dir / 5lrk / 6fms / 6ryo
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 114.0 mg/mL ALOGPS logP -1.7 ALOGPS logP -1.5 Chemaxon logS -0.06 ALOGPS pKa (Strongest Acidic) 2.79 Chemaxon pKa (Strongest Basic) 9.59 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 3 Chemaxon Refractivity 34.09 m3·mol-1 Chemaxon Polarizability 14.23 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 + 0.9677 Blood Brain Barrier + 0.78 Caco-2 permeable - 0.7966 P-glycoprotein substrate Non-substrate 0.7385 P-glycoprotein inhibitor I Non-inhibitor 0.9825 P-glycoprotein inhibitor II Non-inhibitor 0.9739 Renal organic cation transporter Non-inhibitor 0.9696 CYP450 2C9 substrate Non-substrate 0.8513 CYP450 2D6 substrate Non-substrate 0.8372 CYP450 3A4 substrate Non-substrate 0.7827 CYP450 1A2 substrate Non-inhibitor 0.8536 CYP450 2C9 inhibitor Non-inhibitor 0.8762 CYP450 2D6 inhibitor Non-inhibitor 0.9 CYP450 2C19 inhibitor Non-inhibitor 0.9386 CYP450 3A4 inhibitor Non-inhibitor 0.9155 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.97 Ames test Non AMES toxic 0.903 Carcinogenicity Non-carcinogens 0.632 Biodegradation Ready biodegradable 0.5166 Rat acute toxicity 1.5846 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9921 hERG inhibition (predictor II) Non-inhibitor 0.9735
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) LC-MS/MS splash10-001i-3900000000-703d0f350ebca58a7eb1 MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) LC-MS/MS splash10-00ko-9000000000-b7c643e18a4283fc88e4 MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) LC-MS/MS splash10-052f-9000000000-6b799d2abf4132bac974 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 1H NMR Spectrum 1D NMR Not Applicable [1H,13C] 2D NMR Spectrum 2D NMR Not Applicable
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51