NAV

Threonine-Aspartic Ester

Identification

Generic Name
Threonine-Aspartic Ester
DrugBank Accession Number
DB01817
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 236.2224
Monoisotopic: 236.100836254
Chemical Formula
C8H16N2O6
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
UL-asparaginase 2Not 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 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
Short-chain hydroxy acids and derivatives / Fatty acids and conjugates / Dicarboxylic acids and derivatives / 1,3-aminoalcohols / Hemiacetals / Amino acids / Carboxylic acids / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
show 1 more
Substituents
1,3-aminoalcohol / Aliphatic acyclic compound / Amine / Amino acid / Carbonyl group / Carboxylic acid / Dicarboxylic acid or derivatives / Fatty acid / Hemiacetal / Hydrocarbon derivative
show 9 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VCAYFLVMRCFGDV-MOJAZDJTSA-N
InChI
InChI=1S/C8H16N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-6,11H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4+,5-,6+/m1/s1
IUPAC Name
(2S,3R)-2-amino-3-[(1R,3S)-3-amino-3-carboxy-1-hydroxypropoxy]butanoic acid
SMILES
[H][C@](N)(C[C@]([H])(O)O[C@]([H])(C)[C@]([H])(N)C(O)=O)C(O)=O

References

General References
Not Available
PubChem Compound
17753823
PubChem Substance
46508943
ChemSpider
16743823
ZINC
ZINC000058632161
PDBe Ligand
AEI
PDB Entries
4eca

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 Solubility28.1 mg/mLALOGPS
logP-4.2ALOGPS
logP-6.3Chemaxon
logS-0.92ALOGPS
pKa (Strongest Acidic)1.62Chemaxon
pKa (Strongest Basic)9.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area156.1 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity50.47 m3·mol-1Chemaxon
Polarizability21.94 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6947
Blood Brain Barrier-0.6263
Caco-2 permeable-0.8536
P-glycoprotein substrateNon-substrate0.6132
P-glycoprotein inhibitor INon-inhibitor0.8747
P-glycoprotein inhibitor IINon-inhibitor0.9256
Renal organic cation transporterNon-inhibitor0.9563
CYP450 2C9 substrateNon-substrate0.846
CYP450 2D6 substrateNon-substrate0.842
CYP450 3A4 substrateNon-substrate0.7422
CYP450 1A2 substrateNon-inhibitor0.9012
CYP450 2C9 inhibitorNon-inhibitor0.9361
CYP450 2D6 inhibitorNon-inhibitor0.9348
CYP450 2C19 inhibitorNon-inhibitor0.9492
CYP450 3A4 inhibitorNon-inhibitor0.8412
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9883
Ames testNon AMES toxic0.8239
CarcinogenicityNon-carcinogens0.8529
BiodegradationReady biodegradable0.8013
Rat acute toxicity1.6638 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9843
hERG inhibition (predictor II)Non-inhibitor0.9592
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-MSsplash10-014i-6910000000-eadf4aa5bc6b5bd5a1cf
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0g4i-0920000000-c42a428d4496382f11f5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-3910000000-2548b43185ba13fb5058
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-9200000000-9cfc270c1efc74fbe3f0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9700000000-a28752f155618ea3fdc5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-9000000000-9c6a399936136a71f97d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-813833a9cbec21b4dc27
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]-155.44696
predicted
DeepCCS 1.0 (2019)
[M+H]+157.84253
predicted
DeepCCS 1.0 (2019)
[M+Na]+164.3022
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. L-asparaginase 2
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Identical protein binding
Specific Function
Not Available
Gene Name
ansB
Uniprot ID
P00805
Uniprot Name
L-asparaginase 2
Molecular Weight
36850.455 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