Identification

Name
Canaline
Accession Number
DB02821  (EXPT00828)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
496-93-5
Weight
Average: 134.1338
Monoisotopic: 134.069142196
Chemical Formula
C4H10N2O3
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[[email protected]](N)C(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UOrnithine aminotransferase, mitochondrial
inhibitor
Human
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB12251
KEGG Compound
C08270
PubChem Compound
441443
PubChem Substance
46506663
ChemSpider
390176
ChEMBL
CHEMBL1231652
Therapeutic Targets Database
DNC000866
HET
CAN
PDB Entries
2can

Clinical Trials

Clinical Trials
Not Available

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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
L-alpha-amino acid / Fatty acid / Amino acid / Carboxylic acid / Monocarboxylic acid or derivatives / Amine / Hydrocarbon derivative / Organic oxide / Organopnictogen compound / Primary amine
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
non-proteinogenic L-alpha-amino acid (CHEBI:41401)

Targets

Kind
Protein
Organism
Human
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. [PubMed:17139284]
  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. [PubMed:17016423]
  3. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352]

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:19