N-Propyl-Tartramic Acid

Identification

Name
N-Propyl-Tartramic Acid
Accession Number
DB03390  (EXPT02679)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 191.1818
Monoisotopic: 191.079372531
Chemical Formula
C7H13NO5
InChI Key
LNEZKQHJUNIZIS-RFZPGFLSSA-N
InChI
InChI=1S/C7H13NO5/c1-2-3-8-6(11)4(9)5(10)7(12)13/h4-5,9-10H,2-3H2,1H3,(H,8,11)(H,12,13)/t4-,5-/m1/s1
IUPAC Name
(2R,3R)-2,3-dihydroxy-3-(propyl-C-hydroxycarbonimidoyl)propanoic acid
SMILES
[H][[email protected]](O)(C(O)=O)[[email protected]@]([H])(O)C(O)=NCCC

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProstatic acid phosphataseNot AvailableHuman
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
PubChem Compound
449346
PubChem Substance
46506093
ChemSpider
395904
HET
PT3
PDB Entries
2hpa / 3mes

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 Solubility21.6 mg/mLALOGPS
logP-0.76ALOGPS
logP-1.7ChemAxon
logS-0.95ALOGPS
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)3.91ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area110.35 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42.73 m3·mol-1ChemAxon
Polarizability18.11 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7661
Blood Brain Barrier+0.7301
Caco-2 permeable-0.6915
P-glycoprotein substrateNon-substrate0.5657
P-glycoprotein inhibitor INon-inhibitor0.8987
P-glycoprotein inhibitor IINon-inhibitor0.7541
Renal organic cation transporterNon-inhibitor0.9575
CYP450 2C9 substrateNon-substrate0.7742
CYP450 2D6 substrateNon-substrate0.7996
CYP450 3A4 substrateNon-substrate0.6397
CYP450 1A2 substrateNon-inhibitor0.855
CYP450 2C9 inhibitorNon-inhibitor0.862
CYP450 2D6 inhibitorNon-inhibitor0.9173
CYP450 2C19 inhibitorNon-inhibitor0.8898
CYP450 3A4 inhibitorNon-inhibitor0.9717
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9641
Ames testNon AMES toxic0.7109
CarcinogenicityNon-carcinogens0.8675
BiodegradationReady biodegradable0.9588
Rat acute toxicity1.6761 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9905
hERG inhibition (predictor II)Non-inhibitor0.9521
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 beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Hydroxy acids and derivatives
Sub Class
Beta hydroxy acids and derivatives
Direct Parent
Beta hydroxy acids and derivatives
Alternative Parents
Short-chain hydroxy acids and derivatives / N-acyl amines / Monosaccharides / Fatty acids and conjugates / Alpha hydroxy acids and derivatives / Secondary carboxylic acid amides / Secondary alcohols / 1,2-diols / Monocarboxylic acids and derivatives / Carboxylic acids
show 5 more
Substituents
Beta-hydroxy acid / Short-chain hydroxy acid / Alpha-hydroxy acid / Fatty amide / Monosaccharide / N-acyl-amine / Fatty acid / Fatty acyl / Secondary carboxylic acid amide / Secondary alcohol
show 15 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Thiamine phosphate phosphatase activity
Specific Function
A non-specific tyrosine phosphatase that dephosphorylates a diverse number of substrates under acidic conditions (pH 4-6) including alkyl, aryl, and acyl orthophosphate monoesters and phosphorylate...
Gene Name
ACPP
Uniprot ID
P15309
Uniprot Name
Prostatic acid phosphatase
Molecular Weight
44565.715 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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:13