NAV

Aspartate Semialdehyde

Identification

Generic Name
Aspartate Semialdehyde
DrugBank Accession Number
DB04498
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 117.1033
Monoisotopic: 117.042593095
Chemical Formula
C4H7NO3
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
UAspartate-semialdehyde dehydrogenaseNot AvailableHaemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
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 d-alpha-amino acids. These are alpha amino acids which have the D-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
D-alpha-amino acids
Alternative Parents
Fatty acids and conjugates / Alpha-hydrogen aldehydes / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
Substituents
Aldehyde / Aliphatic acyclic compound / Alpha-hydrogen aldehyde / Amine / Amino acid / Carbonyl group / Carboxylic acid / D-alpha-amino acid / Fatty acid / Hydrocarbon derivative
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
HOSWPDPVFBCLSY-GSVOUGTGSA-N
InChI
InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m1/s1
IUPAC Name
(2R)-2-amino-4-oxobutanoic acid
SMILES
[H][C@@](N)(CC=O)C(O)=O

References

Synthesis Reference

Jong-il Choi, Young-lyeol Yang, Young-hoon Park, "MICROORGANISM WHOSE ACTIVITY OF ASPARTATE SEMIALDEHYDE DEHYDROGENASE IS ENHANCED AND THE PROCESS FOR PRODUCING L-THREONINE USING THE MICROORGANISM." U.S. Patent US20090186389, issued July 23, 2009.

US20090186389
General References
Not Available
PubChem Compound
49866644
PubChem Substance
46505846
ZINC
ZINC000003870023
PDBe Ligand
AS2
PDB Entries
2gz3

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 Solubility225.0 mg/mLALOGPS
logP-2.7ALOGPS
logP-3.6Chemaxon
logS0.28ALOGPS
pKa (Strongest Acidic)1.95Chemaxon
pKa (Strongest Basic)8.98Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area80.39 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity25.61 m3·mol-1Chemaxon
Polarizability10.51 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9673
Blood Brain Barrier-0.9891
Caco-2 permeable-0.8302
P-glycoprotein substrateSubstrate0.6139
P-glycoprotein inhibitor INon-inhibitor0.6907
P-glycoprotein inhibitor IINon-inhibitor0.7503
Renal organic cation transporterNon-inhibitor0.9329
CYP450 2C9 substrateNon-substrate0.7655
CYP450 2D6 substrateNon-substrate0.8749
CYP450 3A4 substrateSubstrate0.5304
CYP450 1A2 substrateNon-inhibitor0.9611
CYP450 2C9 inhibitorNon-inhibitor0.9369
CYP450 2D6 inhibitorNon-inhibitor0.9382
CYP450 2C19 inhibitorNon-inhibitor0.9415
CYP450 3A4 inhibitorNon-inhibitor0.8799
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9027
Ames testNon AMES toxic0.8164
CarcinogenicityNon-carcinogens0.9385
BiodegradationNot ready biodegradable0.8538
Rat acute toxicity2.1351 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9909
hERG inhibition (predictor II)Non-inhibitor0.7146
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-MSsplash10-006x-9000000000-fc95883465b06fe77fa1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-9000000000-4008e8bf2ec3e02e6019
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9100000000-4f91f99d16de197be353
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-9000000000-e4fae2c6ca60091c4398
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-9ad094428b086c8ce53d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-de452c4ad85c7a4f7ec7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-eeadf082b61d651f4970
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]-117.85455
predicted
DeepCCS 1.0 (2019)
[M+H]+121.50746
predicted
DeepCCS 1.0 (2019)
[M+Na]+130.46779
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Aspartate-semialdehyde dehydrogenase
Kind
Protein
Organism
Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
Pharmacological action
Unknown
General Function
Nadp binding
Specific Function
Catalyzes the NADPH-dependent formation of L-aspartate-semialdehyde (L-ASA) by the reductive dephosphorylation of L-aspartyl-4-phosphate.
Gene Name
asd
Uniprot ID
P44801
Uniprot Name
Aspartate-semialdehyde dehydrogenase
Molecular Weight
40538.52 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