2-Aminopropanedioic Acid
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Identification
- Generic Name
- 2-Aminopropanedioic Acid
- DrugBank Accession Number
- DB02289
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 119.0761
Monoisotopic: 119.021857653 - Chemical Formula
- C3H5NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UArylsulfatase Not Available Pseudomonas 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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
- 1,3-dicarbonyl compound / Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carboxylic acid / Dicarboxylic acid or derivatives / Hydrocarbon derivative / Organic nitrogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- amino dicarboxylic acid (CHEBI:17475)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 1068-84-4
- 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
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
- ZINC
- ZINC000000895421
- PDBe Ligand
- FGL
- PDB Entries
- 1auk / 2vh3 / 2w8s / 4mq9 / 4oin / 4oip / 4oiq / 4oir
Clinical Trials
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
Property Value Source Water Solubility 126.0 mg/mL ALOGPS logP -3.5 ALOGPS logP -3.4 Chemaxon logS 0.03 ALOGPS pKa (Strongest Acidic) 0.45 Chemaxon pKa (Strongest Basic) 8.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 100.62 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 21.98 m3·mol-1 Chemaxon Polarizability 9.48 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5056 Blood Brain Barrier + 0.5359 Caco-2 permeable - 0.8814 P-glycoprotein substrate Non-substrate 0.8233 P-glycoprotein inhibitor I Non-inhibitor 0.9898 P-glycoprotein inhibitor II Non-inhibitor 0.9922 Renal organic cation transporter Non-inhibitor 0.973 CYP450 2C9 substrate Non-substrate 0.8665 CYP450 2D6 substrate Non-substrate 0.8948 CYP450 3A4 substrate Non-substrate 0.8275 CYP450 1A2 substrate Non-inhibitor 0.8898 CYP450 2C9 inhibitor Non-inhibitor 0.9437 CYP450 2D6 inhibitor Non-inhibitor 0.9001 CYP450 2C19 inhibitor Non-inhibitor 0.9267 CYP450 3A4 inhibitor Non-inhibitor 0.8207 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9967 Ames test Non AMES toxic 0.9596 Carcinogenicity Non-carcinogens 0.7457 Biodegradation Ready biodegradable 0.8718 Rat acute toxicity 1.0741 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.993 hERG inhibition (predictor II) Non-inhibitor 0.9893
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 118.6204359 predictedDarkChem Lite v0.1.0 [M-H]- 118.5077359 predictedDarkChem Lite v0.1.0 [M-H]- 116.44139 predictedDeepCCS 1.0 (2019) [M+H]+ 119.7488359 predictedDarkChem Lite v0.1.0 [M+H]+ 119.5813359 predictedDarkChem Lite v0.1.0 [M+H]+ 119.24184 predictedDeepCCS 1.0 (2019) [M+Na]+ 118.5286359 predictedDarkChem Lite v0.1.0 [M+Na]+ 118.6630359 predictedDarkChem Lite v0.1.0 [M+Na]+ 127.547295 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsArylsulfatase
- 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
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14