3-[(1-Amino-2-Carboxy-Ethyl)-Hydroxy-Phosphinoyl]-2-Methyl-Propionic Acid
Star0
Identification
- Generic Name
- 3-[(1-Amino-2-Carboxy-Ethyl)-Hydroxy-Phosphinoyl]-2-Methyl-Propionic Acid
- DrugBank Accession Number
- DB03340
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 239.1629
Monoisotopic: 239.055873697 - Chemical Formula
- C7H14NO6P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-Ala-Xaa dipeptidase Not Available Lactobacillus delbrueckii subsp. lactis - 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 beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta 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
- Beta amino acids and derivatives
- Alternative Parents
- Dicarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Beta amino acid or derivatives / Carbonyl group / Carboxylic acid / Dicarboxylic acid or derivatives / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NJOTXUMMTTYQMQ-RFZPGFLSSA-N
- InChI
- InChI=1S/C7H14NO6P/c1-4(7(11)12)3-15(13,14)5(8)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-,5-/m1/s1
- IUPAC Name
- (2S)-3-{[(1R)-1-amino-2-carboxyethyl](hydroxy)phosphoryl}-2-methylpropanoic acid
- SMILES
- [H][C@@](C)(CP(O)(=O)[C@@]([H])(N)CC(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446920
- PubChem Substance
- 46507034
- ChemSpider
- 394153
- ZINC
- ZINC000002047801
- PDBe Ligand
- AEP
- PDB Entries
- 1lfw
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 29.0 mg/mL ALOGPS logP -2.4 ALOGPS logP -2.3 Chemaxon logS -0.92 ALOGPS pKa (Strongest Acidic) -0.07 Chemaxon pKa (Strongest Basic) 10.01 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 137.92 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 49.69 m3·mol-1 Chemaxon Polarizability 20.52 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 - 0.8332 Blood Brain Barrier - 0.6404 Caco-2 permeable - 0.7327 P-glycoprotein substrate Non-substrate 0.6732 P-glycoprotein inhibitor I Non-inhibitor 0.9633 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9743 CYP450 2C9 substrate Non-substrate 0.7749 CYP450 2D6 substrate Non-substrate 0.8094 CYP450 3A4 substrate Non-substrate 0.681 CYP450 1A2 substrate Non-inhibitor 0.8811 CYP450 2C9 inhibitor Non-inhibitor 0.9344 CYP450 2D6 inhibitor Non-inhibitor 0.9103 CYP450 2C19 inhibitor Non-inhibitor 0.9405 CYP450 3A4 inhibitor Non-inhibitor 0.9189 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9966 Ames test Non AMES toxic 0.7895 Carcinogenicity Non-carcinogens 0.8005 Biodegradation Not ready biodegradable 0.5896 Rat acute toxicity 1.7101 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.98 hERG inhibition (predictor II) Non-inhibitor 0.943
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000l-7920000000-104e733029dca7b4f84d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00dl-4390000000-f5bcc3b002790ce7f9bd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0490000000-5e033b12e56b2db30cb1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03dr-9100000000-dd9dc76b561c42838c2d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f8l-7900000000-07fcd0194d9947ac670c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9000000000-8bc81358ee681900467b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000l-9600000000-81a1791d0f3de18f60cd 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]- 127.825195 predictedDeepCCS 1.0 (2019) [M+H]+ 130.15837 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.12117 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsBeta-Ala-Xaa dipeptidase
- Kind
- Protein
- Organism
- Lactobacillus delbrueckii subsp. lactis
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Is a relatively unspecific dipeptidase cleaving a variety of dipeptides, notably those with an N-terminal beta-Ala or D-Ala residue, e.g. carnosine (beta-Ala-His). To a lesser extent, also shows am...
- Gene Name
- pepV
- Uniprot ID
- P45494
- Uniprot Name
- Beta-Ala-Xaa dipeptidase
- Molecular Weight
- 51989.945 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52