NAV

4-Carboxy-4-Aminobutanal

Identification

Generic Name
4-Carboxy-4-Aminobutanal
DrugBank Accession Number
DB04388
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 131.1299
Monoisotopic: 131.058243159
Chemical Formula
C5H9NO3
Synonyms
Not Available
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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
UGlutaminase-asparaginaseNot AvailablePseudomonas putida (strain KT2440)
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
PathwayCategory
Arginine: Glycine Amidinotransferase Deficiency (AGAT Deficiency)Disease
Creatine Deficiency, Guanidinoacetate Methyltransferase DeficiencyDisease
Hyperornithinemia with Gyrate Atrophy (HOGA)Disease
Prolidase Deficiency (PD)Disease
Prolinemia Type IIDisease
Ornithine Aminotransferase Deficiency (OAT Deficiency)Disease
Hyperornithinemia-Hyperammonemia-Homocitrullinuria [HHH-syndrome]Disease
Arginine and Proline MetabolismMetabolic
Guanidinoacetate Methyltransferase Deficiency (GAMT Deficiency)Disease
Hyperprolinemia Type IIDisease
Hyperprolinemia Type IDisease
L-Arginine:Glycine Amidinotransferase DeficiencyDisease
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
Fatty acids and conjugates / Alpha-hydrogen aldehydes / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
Substituents
Aldehyde / Aliphatic acyclic compound / Alpha-hydrogen aldehyde / Amine / Amino acid / Carbonyl group / Carboxylic acid / Fatty acid / Hydrocarbon derivative / L-alpha-amino acid
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
glutamic semialdehyde (CHEBI:17232)
Affected organisms
Not Available

Chemical Identifiers

UNII
B517ZPX7HX
CAS number
Not Available
InChI Key
KABXUUFDPUOJMW-BYPYZUCNSA-N
InChI
InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1
IUPAC Name
(2S)-2-amino-5-oxopentanoic acid
SMILES
N[C@@H](CCC=O)C(O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0002104
KEGG Compound
C01165
PubChem Compound
193305
PubChem Substance
46507715
ChemSpider
167744
ChEBI
58066
ZINC
ZINC000001532877
PDBe Ligand
CAB

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility144.0 mg/mLALOGPS
logP-2.6ALOGPS
logP-3.4Chemaxon
logS0.04ALOGPS
pKa (Strongest Acidic)2.12Chemaxon
pKa (Strongest Basic)9.11Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area80.39 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity30.36 m3·mol-1Chemaxon
Polarizability12.56 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.685
Blood Brain Barrier+0.7445
Caco-2 permeable-0.8295
P-glycoprotein substrateNon-substrate0.7166
P-glycoprotein inhibitor INon-inhibitor0.9776
P-glycoprotein inhibitor IINon-inhibitor0.9901
Renal organic cation transporterNon-inhibitor0.9396
CYP450 2C9 substrateNon-substrate0.8492
CYP450 2D6 substrateNon-substrate0.8453
CYP450 3A4 substrateNon-substrate0.7825
CYP450 1A2 substrateNon-inhibitor0.9376
CYP450 2C9 inhibitorNon-inhibitor0.9755
CYP450 2D6 inhibitorNon-inhibitor0.9678
CYP450 2C19 inhibitorNon-inhibitor0.9779
CYP450 3A4 inhibitorNon-inhibitor0.9319
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9955
Ames testNon AMES toxic0.8727
CarcinogenicityNon-carcinogens0.9043
BiodegradationReady biodegradable0.8655
Rat acute toxicity0.7661 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.975
hERG inhibition (predictor II)Non-inhibitor0.976
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-MSsplash10-059l-9000000000-c907c5e28c6d3b047532
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-606cc39056eb66dc434e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1900000000-c9ad0eb432f51fde0f0a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-9000000000-960fe6b1e1fbd26e3de7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-02ai-9400000000-ab40603a99ed00e73914
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-68a034cc3f334721eba1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-371e97087d2ac99025f1
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]-124.855
predicted
DarkChem Lite v0.1.0
[M-H]-122.41232
predicted
DeepCCS 1.0 (2019)
[M+H]+125.8558
predicted
DarkChem Lite v0.1.0
[M+H]+126.214424
predicted
DeepCCS 1.0 (2019)
[M+Na]+125.0525
predicted
DarkChem Lite v0.1.0
[M+Na]+134.97713
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Glutaminase-asparaginase
Kind
Protein
Organism
Pseudomonas putida (strain KT2440)
Pharmacological action
Unknown
General Function
Glutamin-(asparagin-)ase activity
Specific Function
Not Available
Gene Name
ansB
Uniprot ID
Q88K39
Uniprot Name
Glutaminase-asparaginase
Molecular Weight
38607.725 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