Leucine Phosphonic Acid
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Identification
- Generic Name
- Leucine Phosphonic Acid
- DrugBank Accession Number
- DB02386
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 167.1433
Monoisotopic: 167.071129831 - Chemical Formula
- C5H14NO3P
- 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
- Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBacterial leucyl aminopeptidase Not Available Vibrio proteolyticus UCytosol aminopeptidase 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.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 organic phosphonic acids. These are organic compounds containing phosphonic acid.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic phosphonic acids and derivatives
- Sub Class
- Organic phosphonic acids
- Direct Parent
- Organic phosphonic acids
- Alternative Parents
- Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organophosphonic acid / Organophosphorus compound / Organopnictogen compound / Primary aliphatic amine
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HGCAUCAWEADMPM-RXMQYKEDSA-N
- InChI
- InChI=1S/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)/t5-/m1/s1
- IUPAC Name
- [(1R)-1-amino-3-methylbutyl]phosphonic acid
- SMILES
- CC(C)C[C@H](N)P(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445715
- PubChem Substance
- 46505851
- ChemSpider
- 393271
- BindingDB
- 50024594
- ChEMBL
- CHEMBL40422
- ZINC
- ZINC000002047807
- PDBe Ligand
- PLU
- PDB Entries
- 1ft7 / 1lcp / 3b3c / 3b7i / 4pu2
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 33.1 mg/mL ALOGPS logP -0.44 ALOGPS logP -1.4 Chemaxon logS -0.7 ALOGPS pKa (Strongest Acidic) -0.24 Chemaxon pKa (Strongest Basic) 10.23 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 83.55 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 38.86 m3·mol-1 Chemaxon Polarizability 15.89 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 + 0.6802 Blood Brain Barrier + 0.6633 Caco-2 permeable - 0.7032 P-glycoprotein substrate Non-substrate 0.6755 P-glycoprotein inhibitor I Non-inhibitor 0.9466 P-glycoprotein inhibitor II Non-inhibitor 0.9936 Renal organic cation transporter Non-inhibitor 0.9644 CYP450 2C9 substrate Non-substrate 0.8018 CYP450 2D6 substrate Non-substrate 0.7527 CYP450 3A4 substrate Non-substrate 0.6825 CYP450 1A2 substrate Non-inhibitor 0.894 CYP450 2C9 inhibitor Non-inhibitor 0.9093 CYP450 2D6 inhibitor Non-inhibitor 0.8956 CYP450 2C19 inhibitor Non-inhibitor 0.8888 CYP450 3A4 inhibitor Non-inhibitor 0.8464 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9832 Ames test Non AMES toxic 0.7542 Carcinogenicity Non-carcinogens 0.6048 Biodegradation Not ready biodegradable 0.812 Rat acute toxicity 1.8785 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9617 hERG inhibition (predictor II) Non-inhibitor 0.9435
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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1. DetailsBacterial leucyl aminopeptidase
- Kind
- Protein
- Organism
- Vibrio proteolyticus
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q01693
- Uniprot Name
- Bacterial leucyl aminopeptidase
- Molecular Weight
- 54231.585 Da
References
2. DetailsCytosol aminopeptidase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metalloexopeptidase activity
- Specific Function
- Presumably involved in the processing and regular turnover of intracellular proteins. Catalyzes the removal of unsubstituted N-terminal amino acids from various peptides.
- Gene Name
- LAP3
- Uniprot ID
- P28838
- Uniprot Name
- Cytosol aminopeptidase
- Molecular Weight
- 56165.84 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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 July 02, 2020 13:16