N-(Phosphonoacetyl)-L-Ornithine
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Identification
- Generic Name
- N-(Phosphonoacetyl)-L-Ornithine
- DrugBank Accession Number
- DB02011
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 254.1776
Monoisotopic: 254.066772734 - Chemical Formula
- C7H15N2O6P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UOrnithine carbamoyltransferase, mitochondrial 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 l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-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
- L-alpha-amino acids
- Alternative Parents
- Fatty acids and conjugates / Organic phosphonic acids / Secondary carboxylic acid amides / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Monoalkylamines show 2 more
- Substituents
- Aliphatic acyclic compound / Amine / Amino acid / Carbonyl group / Carboxamide group / Carboxylic acid / Fatty acid / Hydrocarbon derivative / L-alpha-amino acid / Monocarboxylic acid or derivatives show 12 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 63446-55-9
- InChI Key
- FCIHAQFHXJOLIF-YFKPBYRVSA-N
- InChI
- InChI=1S/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/t5-/m0/s1
- IUPAC Name
- (2S)-2-amino-5-(2-phosphonoacetamido)pentanoic acid
- SMILES
- N[C@@H](CCCNC(=O)CP(O)(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 124992
- PubChem Substance
- 46505486
- ChemSpider
- 111277
- ChEMBL
- CHEMBL1160567
- PDBe Ligand
- PAO
- PDB Entries
- 1oth / 2otc / 4a8p / 4a8t / 4am8
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 5.85 mg/mL ALOGPS logP -2.4 ALOGPS logP -4.3 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 1.48 Chemaxon pKa (Strongest Basic) 9.28 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 149.95 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 53.64 m3·mol-1 Chemaxon Polarizability 22.61 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 - 0.9882 Blood Brain Barrier + 0.6375 Caco-2 permeable - 0.725 P-glycoprotein substrate Non-substrate 0.6506 P-glycoprotein inhibitor I Non-inhibitor 0.9314 P-glycoprotein inhibitor II Non-inhibitor 0.9902 Renal organic cation transporter Non-inhibitor 0.9596 CYP450 2C9 substrate Non-substrate 0.8138 CYP450 2D6 substrate Non-substrate 0.8015 CYP450 3A4 substrate Non-substrate 0.717 CYP450 1A2 substrate Non-inhibitor 0.8504 CYP450 2C9 inhibitor Non-inhibitor 0.9073 CYP450 2D6 inhibitor Non-inhibitor 0.931 CYP450 2C19 inhibitor Non-inhibitor 0.8653 CYP450 3A4 inhibitor Non-inhibitor 0.8751 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.991 Ames test Non AMES toxic 0.5256 Carcinogenicity Non-carcinogens 0.873 Biodegradation Ready biodegradable 0.6806 Rat acute toxicity 1.9953 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9513 hERG inhibition (predictor II) Non-inhibitor 0.9167
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-9420000000-e3376ba93d9f8522c80d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-1980000000-4a49b7f481f68ac4a0d9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-c1ddb097e46abf9fa0f7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9300000000-96e82e90c6e2735a6988 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9610000000-2dce7db0f20bf86657c7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0059-9000000000-161d94c8a6052ebbe0e7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9000000000-d250287c9d403f7b4dd6 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]- 144.9107 predictedDeepCCS 1.0 (2019) [M+H]+ 147.30627 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.34633 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phospholipid binding
- Specific Function
- Not Available
- Gene Name
- OTC
- Uniprot ID
- P00480
- Uniprot Name
- Ornithine carbamoyltransferase, mitochondrial
- Molecular Weight
- 39934.775 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52