Identification
NameN-Propyl-Tartramic Acid
Accession NumberDB03390  (EXPT02679)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 191.1818
Monoisotopic: 191.079372531
Chemical FormulaC7H13NO5
InChI KeyLNEZKQHJUNIZIS-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][C@](O)(C(O)=O)[C@@]([H])(O)C(O)=NCCC
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Prostatic acid phosphataseProteinunknownNot AvailableHumanP15309 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassHydroxy acids and derivatives
Direct ParentBeta hydroxy acids and derivatives
Alternative ParentsShort-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
SubstituentsBeta-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
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot 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 phosphorylated proteins. Has lipid phosphatase activity and inactivates lysophosphatidic acid in seminal plasma.Isoform 2: the cellular form also has ecto-5'-nucleotidase activity in dorsal root ganglion (DRG) neu...
Gene Name:
ACPP
Uniprot ID:
P15309
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 June 11, 2017 20:47