NAV

Canaline

Identification

Generic Name
Canaline
DrugBank Accession Number
DB02821
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 134.1338
Monoisotopic: 134.069142196
Chemical Formula
C4H10N2O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UOrnithine aminotransferase, mitochondrial
inhibitor
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
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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
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

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility308.0 mg/mLALOGPS
logP-3.2ALOGPS
logP-3.7Chemaxon
logS0.36ALOGPS
pKa (Strongest Acidic)2.24Chemaxon
pKa (Strongest Basic)9.46Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area98.57 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity30.98 m3·mol-1Chemaxon
Polarizability12.91 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7233
Blood Brain Barrier+0.7923
Caco-2 permeable-0.7001
P-glycoprotein substrateNon-substrate0.7319
P-glycoprotein inhibitor INon-inhibitor0.929
P-glycoprotein inhibitor IINon-inhibitor0.9937
Renal organic cation transporterNon-inhibitor0.9264
CYP450 2C9 substrateNon-substrate0.8736
CYP450 2D6 substrateNon-substrate0.8122
CYP450 3A4 substrateNon-substrate0.7437
CYP450 1A2 substrateNon-inhibitor0.8663
CYP450 2C9 inhibitorNon-inhibitor0.9203
CYP450 2D6 inhibitorNon-inhibitor0.9211
CYP450 2C19 inhibitorNon-inhibitor0.9119
CYP450 3A4 inhibitorNon-inhibitor0.8702
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9721
Ames testAMES toxic0.8022
CarcinogenicityNon-carcinogens0.8352
BiodegradationReady biodegradable0.7785
Rat acute toxicity1.8781 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9738
hERG inhibition (predictor II)Non-inhibitor0.9126
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-053m-9000000000-6b8e759f0a75ca890147
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9100000000-54d89d869d4934d39791
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-9700000000-b41e9a58bbdef20188eb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-007k-9200000000-3b2b28a1d9142df0357e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-25f19c59580816016585
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-9000000000-b89d695ff0c724cb5004
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-9000000000-eb28a76b15faf2e937c4
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-128.0445564
predicted
DarkChem Lite v0.1.0
[M-H]-127.9209564
predicted
DarkChem Lite v0.1.0
[M-H]-127.8661564
predicted
DarkChem Lite v0.1.0
[M-H]-122.00711
predicted
DeepCCS 1.0 (2019)
[M+H]+128.1746564
predicted
DarkChem Lite v0.1.0
[M+H]+128.3379564
predicted
DarkChem Lite v0.1.0
[M+H]+128.3799564
predicted
DarkChem Lite v0.1.0
[M+H]+125.123764
predicted
DeepCCS 1.0 (2019)
[M+Na]+128.0041564
predicted
DarkChem Lite v0.1.0
[M+Na]+128.0090564
predicted
DarkChem Lite v0.1.0
[M+Na]+127.9684564
predicted
DarkChem Lite v0.1.0
[M+Na]+133.77852
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ornithine aminotransferase, mitochondrial
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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