NAV

Isoglutamine

Identification

Generic Name
Isoglutamine
DrugBank Accession Number
DB03091
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 146.1445
Monoisotopic: 146.069142196
Chemical Formula
C5H10N2O3
Synonyms
  • Glutamic acid alpha-amide
  • L-alpha-Glutamine
  • L-Glutamic acid alpha-amide
  • L-Isoglutamine
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UATP synthase subunit bNot AvailableEscherichia coli (strain K12)
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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
Glutamic acid and derivatives
Alternative Parents
Alpha amino acid amides / Amino fatty acids / Fatty amides / Primary carboxylic acid amides / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines
show 2 more
Substituents
Aliphatic acyclic compound / Alpha-amino acid amide / Amine / Amino acid / Amino fatty acid / Carbonyl group / Carboxamide group / Carboxylic acid / Fatty acid / Fatty acyl
show 13 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
WL74QNU57B
CAS number
636-65-7
InChI Key
AEFLONBTGZFSGQ-VKHMYHEASA-N
InChI
InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m0/s1
IUPAC Name
(4S)-4-amino-4-carbamoylbutanoic acid
SMILES
N[C@@H](CCC(O)=O)C(N)=O

References

General References
Not Available
PubChem Compound
445883
PubChem Substance
46506385
ChemSpider
393382
ZINC
ZINC000002508203
PDBe Ligand
GMA
Wikipedia
Isoglutamine
PDB Entries
1b9u / 1twq / 2aph / 2fci / 5bxu / 7lqe / 7lqf / 7lqg / 7lqh / 7lqi

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 Solubility79.7 mg/mLALOGPS
logP-3.4ALOGPS
logP-4Chemaxon
logS-0.26ALOGPS
pKa (Strongest Acidic)4.06Chemaxon
pKa (Strongest Basic)8.46Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area106.41 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity33.11 m3·mol-1Chemaxon
Polarizability13.9 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6321
Blood Brain Barrier+0.9372
Caco-2 permeable-0.9052
P-glycoprotein substrateNon-substrate0.6491
P-glycoprotein inhibitor INon-inhibitor0.9518
P-glycoprotein inhibitor IINon-inhibitor0.9948
Renal organic cation transporterNon-inhibitor0.9621
CYP450 2C9 substrateNon-substrate0.8666
CYP450 2D6 substrateNon-substrate0.8451
CYP450 3A4 substrateNon-substrate0.7638
CYP450 1A2 substrateNon-inhibitor0.9638
CYP450 2C9 inhibitorNon-inhibitor0.9689
CYP450 2D6 inhibitorNon-inhibitor0.9579
CYP450 2C19 inhibitorNon-inhibitor0.9714
CYP450 3A4 inhibitorNon-inhibitor0.9041
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9927
Ames testNon AMES toxic0.7372
CarcinogenicityNon-carcinogens0.9
BiodegradationReady biodegradable0.7125
Rat acute toxicity1.4063 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9944
hERG inhibition (predictor II)Non-inhibitor0.9848
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-MSsplash10-059x-9200000000-c3dabbde2be9be341b51
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004r-7900000000-08a85a6ab7d82f95f2e3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-01d8eef9e3027d427618
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a5i-9200000000-4e3371ee4be450127612
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-9300000000-3f5b71a5f59a4909dda6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-5c1781479fff79f1632c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-03c487959bf3fee5bf7d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-132.78094
predicted
DeepCCS 1.0 (2019)
[M+H]+134.97667
predicted
DeepCCS 1.0 (2019)
[M+Na]+143.24947
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. ATP synthase subunit b
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Proton-transporting atpase activity, rotational mechanism
Specific Function
F(1)F(0) ATP synthase produces ATP from ADP in the presence of a proton or sodium gradient. F-type ATPases consist of two structural domains, F(1) containing the extramembraneous catalytic core and...
Gene Name
atpF
Uniprot ID
P0ABA0
Uniprot Name
ATP synthase subunit b
Molecular Weight
17263.735 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52