NAV

L-alloisoleucine

Identification

Generic Name
L-alloisoleucine
DrugBank Accession Number
DB01739
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
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
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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
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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 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
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

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility114.0 mg/mLALOGPS
logP-1.7ALOGPS
logP-1.5Chemaxon
logS-0.06ALOGPS
pKa (Strongest Acidic)2.79Chemaxon
pKa (Strongest Basic)9.59Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area63.32 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity34.09 m3·mol-1Chemaxon
Polarizability14.23 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9677
Blood Brain Barrier+0.78
Caco-2 permeable-0.7966
P-glycoprotein substrateNon-substrate0.7385
P-glycoprotein inhibitor INon-inhibitor0.9825
P-glycoprotein inhibitor IINon-inhibitor0.9739
Renal organic cation transporterNon-inhibitor0.9696
CYP450 2C9 substrateNon-substrate0.8513
CYP450 2D6 substrateNon-substrate0.8372
CYP450 3A4 substrateNon-substrate0.7827
CYP450 1A2 substrateNon-inhibitor0.8536
CYP450 2C9 inhibitorNon-inhibitor0.8762
CYP450 2D6 inhibitorNon-inhibitor0.9
CYP450 2C19 inhibitorNon-inhibitor0.9386
CYP450 3A4 inhibitorNon-inhibitor0.9155
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.97
Ames testNon AMES toxic0.903
CarcinogenicityNon-carcinogens0.632
BiodegradationReady biodegradable0.5166
Rat acute toxicity1.5846 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9921
hERG inhibition (predictor II)Non-inhibitor0.9735
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00b9-9100000000-40bc9ef43da5f18be883
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-001i-3900000000-703d0f350ebca58a7eb1
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-00ko-9000000000-b7c643e18a4283fc88e4
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-052f-9000000000-6b799d2abf4132bac974
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-06233d91b909a31e69f0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-343094a63fc52e028a16
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-b3daa62797e4d480394a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-3eb902a69105d9e31877
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-b6f87530a66d998d72ae
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9200000000-7271e18297b21fb986dd
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-129.2799458
predicted
DarkChem Lite v0.1.0
[M-H]-129.0756458
predicted
DarkChem Lite v0.1.0
[M-H]-129.2323458
predicted
DarkChem Lite v0.1.0
[M-H]-129.2099458
predicted
DarkChem Lite v0.1.0
[M-H]-127.15587
predicted
DeepCCS 1.0 (2019)
[M+H]+129.6865458
predicted
DarkChem Lite v0.1.0
[M+H]+129.8143458
predicted
DarkChem Lite v0.1.0
[M+H]+129.7144458
predicted
DarkChem Lite v0.1.0
[M+H]+129.8583458
predicted
DarkChem Lite v0.1.0
[M+H]+130.9832
predicted
DeepCCS 1.0 (2019)
[M+Na]+129.2292458
predicted
DarkChem Lite v0.1.0
[M+Na]+129.1551458
predicted
DarkChem Lite v0.1.0
[M+Na]+129.3626458
predicted
DarkChem Lite v0.1.0
[M+Na]+129.2271458
predicted
DarkChem Lite v0.1.0
[M+Na]+140.03137
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51