NAV

Allantoate

Identification

Generic Name
Allantoate
DrugBank Accession Number
DB04380
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 175.1228
Monoisotopic: 175.046729732
Chemical Formula
C4H7N4O4
Synonyms
  • bis[(aminocarbonyl)amino]acetate
  • diureido-acetate
  • diureidoacetate
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAllantoate amidohydrolaseNot 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
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-carbamoyl-alpha amino acids
Alternative Parents
Ureas / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Organic anions
Substituents
Aliphatic acyclic compound / Carbonic acid derivative / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / N-carbamoyl-alpha-amino acid / Organic anion / Organic nitrogen compound / Organic oxide
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
ureas, monocarboxylic acid anion (CHEBI:17536) / a small molecule (ALLANTOATE)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
NUCLJNSWZCHRKL-UHFFFAOYSA-M
InChI
InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1
IUPAC Name
2,2-bis(carbamoylamino)acetate
SMILES
NC(=O)NC(NC(N)=O)C([O-])=O

References

General References
Not Available
PubChem Compound
5287444
PubChem Substance
46508812
ChemSpider
4449824
ChEBI
17536
PDBe Ligand
1AL
Wikipedia
Allantoic_acid
PDB Entries
1z2l / 2yzc / 4pxd

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 Solubility27.2 mg/mLALOGPS
logP-2ALOGPS
logP-2.6Chemaxon
logS-0.85ALOGPS
pKa (Strongest Acidic)3.24Chemaxon
pKa (Strongest Basic)-3.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area150.37 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity45.94 m3·mol-1Chemaxon
Polarizability14.19 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6177
Blood Brain Barrier+0.9085
Caco-2 permeable-0.7803
P-glycoprotein substrateNon-substrate0.8773
P-glycoprotein inhibitor INon-inhibitor0.981
P-glycoprotein inhibitor IINon-inhibitor0.9893
Renal organic cation transporterNon-inhibitor0.9759
CYP450 2C9 substrateNon-substrate0.7522
CYP450 2D6 substrateNon-substrate0.8326
CYP450 3A4 substrateNon-substrate0.8182
CYP450 1A2 substrateNon-inhibitor0.8083
CYP450 2C9 inhibitorNon-inhibitor0.8885
CYP450 2D6 inhibitorNon-inhibitor0.9409
CYP450 2C19 inhibitorNon-inhibitor0.9061
CYP450 3A4 inhibitorNon-inhibitor0.9389
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.993
Ames testNon AMES toxic0.6329
CarcinogenicityNon-carcinogens0.8196
BiodegradationReady biodegradable0.9723
Rat acute toxicity1.6707 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9918
hERG inhibition (predictor II)Non-inhibitor0.9814
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-125.84335
predicted
DeepCCS 1.0 (2019)
[M+H]+129.55247
predicted
DeepCCS 1.0 (2019)
[M+Na]+138.11586
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Allantoate amidohydrolase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Manganese ion binding
Specific Function
Involved in the anaerobic utilization of allantoin. Converts allantoate to (S)-ureidoglycolate and ammonia.
Gene Name
allC
Uniprot ID
P77425
Uniprot Name
Allantoate amidohydrolase
Molecular Weight
45693.67 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