beta-Hydroxyasparagine
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Identification
- Generic Name
- beta-Hydroxyasparagine
- DrugBank Accession Number
- DB04527
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 148.1173
Monoisotopic: 148.048406754 - Chemical Formula
- C4H8N2O4
- Synonyms
- (2S,3S)-3-Hydroxyasparagine
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMannan-binding lectin serine protease 2 Not Available Humans - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as asparagine and derivatives. These are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Asparagine and derivatives
- Alternative Parents
- L-alpha-amino acids / Short-chain hydroxy acids and derivatives / Beta hydroxy acids and derivatives / Monosaccharides / Fatty acids and conjugates / Fatty amides / Secondary alcohols / Primary carboxylic acid amides / Amino acids / Monocarboxylic acids and derivatives show 6 more
- Substituents
- Alcohol / Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Asparagine or derivatives / Beta-hydroxy acid / Carbonyl group / Carboxamide group / Carboxylic acid show 19 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- non-proteinogenic L-alpha-amino acid, L-asparagine derivative (CHEBI:50789)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9J17BCS69U
- CAS number
- 20790-72-1
- InChI Key
- VQTLPSCRBFYDNX-LWMBPPNESA-N
- InChI
- InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2-/m0/s1
- IUPAC Name
- (2S,3S)-2-amino-3-carbamoyl-3-hydroxypropanoic acid
- SMILES
- N[C@@H]([C@H](O)C(N)=O)C(O)=O
References
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 97.1 mg/mL ALOGPS logP -3.2 ALOGPS logP -5 Chemaxon logS -0.18 ALOGPS pKa (Strongest Acidic) 1.76 Chemaxon pKa (Strongest Basic) 7.89 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 126.64 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 29.69 m3·mol-1 Chemaxon Polarizability 12.51 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 - 0.679 Blood Brain Barrier + 0.7711 Caco-2 permeable - 0.8304 P-glycoprotein substrate Non-substrate 0.857 P-glycoprotein inhibitor I Non-inhibitor 0.9554 P-glycoprotein inhibitor II Non-inhibitor 0.9664 Renal organic cation transporter Non-inhibitor 0.9799 CYP450 2C9 substrate Non-substrate 0.8626 CYP450 2D6 substrate Non-substrate 0.8523 CYP450 3A4 substrate Non-substrate 0.7553 CYP450 1A2 substrate Non-inhibitor 0.9175 CYP450 2C9 inhibitor Non-inhibitor 0.9494 CYP450 2D6 inhibitor Non-inhibitor 0.9467 CYP450 2C19 inhibitor Non-inhibitor 0.9454 CYP450 3A4 inhibitor Non-inhibitor 0.7728 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9919 Ames test Non AMES toxic 0.7029 Carcinogenicity Non-carcinogens 0.8029 Biodegradation Ready biodegradable 0.8685 Rat acute toxicity 1.6106 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9992 hERG inhibition (predictor II) Non-inhibitor 0.9816
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9100000000-bbbab3566f9c5ae2bc77 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0ue9-2900000000-6c408603a4c7dd652293 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0un9-3900000000-6f2af74d80b6226fa82b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-9100000000-b50fc899774a7b6d1f52 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-b9cc5cdbfa8acfce8e35 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0bvr-9000000000-62c22b5ba1590ea79b1c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-6c846eaef412cad65312 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 129.1244486 predictedDarkChem Lite v0.1.0 [M-H]- 125.62003 predictedDeepCCS 1.0 (2019) [M+H]+ 129.8698486 predictedDarkChem Lite v0.1.0 [M+H]+ 128.32419 predictedDeepCCS 1.0 (2019) [M+Na]+ 129.4565486 predictedDarkChem Lite v0.1.0 [M+Na]+ 137.00249 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMannan-binding lectin serine protease 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Serum protease that plays an important role in the activation of the complement system via mannose-binding lectin. After activation by auto-catalytic cleavage it cleaves C2 and C4, leading to their...
- Gene Name
- MASP2
- Uniprot ID
- O00187
- Uniprot Name
- Mannan-binding lectin serine protease 2
- Molecular Weight
- 75701.685 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52