2-Aminopropanedioic Acid

Identification

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Name
2-Aminopropanedioic Acid
Accession Number
DB02289  (EXPT01430)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
1068-84-4
Weight
Average: 119.0761
Monoisotopic: 119.021857653
Chemical Formula
C3H5NO4
InChI Key
JINBYESILADKFW-UHFFFAOYSA-N
InChI
InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)
IUPAC Name
2-aminopropanedioic acid
SMILES
NC(C(O)=O)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UArylsulfataseNot AvailablePseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0001147
KEGG Compound
C00872
PubChem Compound
100714
PubChem Substance
46505306
ChemSpider
90998
ChEBI
17475
ChEMBL
CHEMBL1232731
HET
FGL
PDB Entries
1auk / 2vh3 / 2w8s / 4mq9 / 4oin / 4oip / 4oiq / 4oir

Clinical Trials

Clinical Trials
Not Available

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 Solubility126.0 mg/mLALOGPS
logP-3.5ALOGPS
logP-3.4ChemAxon
logS0.03ALOGPS
pKa (Strongest Acidic)0.45ChemAxon
pKa (Strongest Basic)8.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity21.98 m3·mol-1ChemAxon
Polarizability9.48 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5056
Blood Brain Barrier+0.5359
Caco-2 permeable-0.8814
P-glycoprotein substrateNon-substrate0.8233
P-glycoprotein inhibitor INon-inhibitor0.9898
P-glycoprotein inhibitor IINon-inhibitor0.9922
Renal organic cation transporterNon-inhibitor0.973
CYP450 2C9 substrateNon-substrate0.8665
CYP450 2D6 substrateNon-substrate0.8948
CYP450 3A4 substrateNon-substrate0.8275
CYP450 1A2 substrateNon-inhibitor0.8898
CYP450 2C9 inhibitorNon-inhibitor0.9437
CYP450 2D6 inhibitorNon-inhibitor0.9001
CYP450 2C19 inhibitorNon-inhibitor0.9267
CYP450 3A4 inhibitorNon-inhibitor0.8207
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9967
Ames testNon AMES toxic0.9596
CarcinogenicityNon-carcinogens0.7457
BiodegradationReady biodegradable0.8718
Rat acute toxicity1.0741 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.993
hERG inhibition (predictor II)Non-inhibitor0.9893
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
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-001i-2910000000-56ddccdbe51afd85dd6c
GC-MS Spectrum - GC-MS (3 TMS)GC-MSsplash10-0gb9-1790000000-1a2cf2f982d08de4d2c9
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-MSGC-MSsplash10-001i-2910000000-56ddccdbe51afd85dd6c
GC-MS Spectrum - GC-MSGC-MSsplash10-0gb9-1790000000-1a2cf2f982d08de4d2c9
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0012-1920000000-706a1afd4a87657ef924
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-8900000000-ce915814c1e82c9da3e2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9200000000-c4dc8ccb28224391491f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-9000000000-dda49c2194c794dfeebb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-2900000000-b31a9403ea30555205e6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01b9-5900000000-8f53ff3974857296fab8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-179c8f28fed467f08059

Taxonomy

Description
This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids
Alternative Parents
Dicarboxylic acids and derivatives / 1,3-dicarbonyl compounds / Amino acids / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
Substituents
Alpha-amino acid / Dicarboxylic acid or derivatives / 1,3-dicarbonyl compound / Amino acid / Carboxylic acid / Hydrocarbon derivative / Organopnictogen compound / Primary amine / Organooxygen compound / Organonitrogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
amino dicarboxylic acid (CHEBI:17475)

Targets

Kind
Protein
Organism
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
Pharmacological action
Unknown
General Function
Phosphoric diester hydrolase activity
Specific Function
Not Available
Gene Name
atsA
Uniprot ID
P51691
Uniprot Name
Arylsulfatase
Molecular Weight
59945.155 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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:31