Canaline
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Identification
- Generic Name
- Canaline
- DrugBank Accession Number
- DB02821
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 134.1338
Monoisotopic: 134.069142196 - Chemical Formula
- C4H10N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UOrnithine aminotransferase, mitochondrial inhibitorHumans - 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 / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Amine / Amino acid / Carbonyl group / Carboxylic acid / Fatty acid / Hydrocarbon derivative / L-alpha-amino acid / Monocarboxylic acid or derivatives / Organic nitrogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- non-proteinogenic L-alpha-amino acid (CHEBI:41401)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- T7H2XP1ZNS
- CAS number
- 496-93-5
- InChI Key
- FQPGMQABJNQLLF-VKHMYHEASA-N
- InChI
- InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-(aminooxy)butanoic acid
- SMILES
- NOCC[C@H](N)C(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0012251
- KEGG Compound
- C08270
- PubChem Compound
- 441443
- PubChem Substance
- 46506663
- ChemSpider
- 390176
- ChEBI
- 145769
- ChEMBL
- CHEMBL1231652
- ZINC
- ZINC000001531042
- Therapeutic Targets Database
- DNC000866
- PDBe Ligand
- CAN
- Wikipedia
- Canaline
- PDB Entries
- 2can
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 308.0 mg/mL ALOGPS logP -3.2 ALOGPS logP -3.7 Chemaxon logS 0.36 ALOGPS pKa (Strongest Acidic) 2.24 Chemaxon pKa (Strongest Basic) 9.46 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 98.57 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 30.98 m3·mol-1 Chemaxon Polarizability 12.91 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 + 0.7233 Blood Brain Barrier + 0.7923 Caco-2 permeable - 0.7001 P-glycoprotein substrate Non-substrate 0.7319 P-glycoprotein inhibitor I Non-inhibitor 0.929 P-glycoprotein inhibitor II Non-inhibitor 0.9937 Renal organic cation transporter Non-inhibitor 0.9264 CYP450 2C9 substrate Non-substrate 0.8736 CYP450 2D6 substrate Non-substrate 0.8122 CYP450 3A4 substrate Non-substrate 0.7437 CYP450 1A2 substrate Non-inhibitor 0.8663 CYP450 2C9 inhibitor Non-inhibitor 0.9203 CYP450 2D6 inhibitor Non-inhibitor 0.9211 CYP450 2C19 inhibitor Non-inhibitor 0.9119 CYP450 3A4 inhibitor Non-inhibitor 0.8702 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9721 Ames test AMES toxic 0.8022 Carcinogenicity Non-carcinogens 0.8352 Biodegradation Ready biodegradable 0.7785 Rat acute toxicity 1.8781 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9738 hERG inhibition (predictor II) Non-inhibitor 0.9126
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-053m-9000000000-6b8e759f0a75ca890147 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-9100000000-54d89d869d4934d39791 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00kb-9700000000-b41e9a58bbdef20188eb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-007k-9200000000-3b2b28a1d9142df0357e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-25f19c59580816016585 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-9000000000-b89d695ff0c724cb5004 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00dl-9000000000-eb28a76b15faf2e937c4 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]- 128.0445564 predictedDarkChem Lite v0.1.0 [M-H]- 127.9209564 predictedDarkChem Lite v0.1.0 [M-H]- 127.8661564 predictedDarkChem Lite v0.1.0 [M-H]- 122.00711 predictedDeepCCS 1.0 (2019) [M+H]+ 128.1746564 predictedDarkChem Lite v0.1.0 [M+H]+ 128.3379564 predictedDarkChem Lite v0.1.0 [M+H]+ 128.3799564 predictedDarkChem Lite v0.1.0 [M+H]+ 125.123764 predictedDeepCCS 1.0 (2019) [M+Na]+ 128.0041564 predictedDarkChem Lite v0.1.0 [M+Na]+ 128.0090564 predictedDarkChem Lite v0.1.0 [M+Na]+ 127.9684564 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.77852 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Inhibitor
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Not Available
- Gene Name
- OAT
- Uniprot ID
- P04181
- Uniprot Name
- Ornithine aminotransferase, mitochondrial
- Molecular Weight
- 48534.39 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]
- Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52