Amido Phenyl Pyruvic Acid

Identification

Name
Amido Phenyl Pyruvic Acid
Accession Number
DB02018  (EXPT00537)
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: 206.198
Monoisotopic: 206.069142196
Chemical Formula
C10H10N2O3
InChI Key
ZXBYWYQEQQBMBT-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2O3/c11-9(12)7-3-1-6(2-4-7)5-8(13)10(14)15/h1-4H,5H2,(H3,11,12)(H,14,15)
IUPAC Name
3-(4-carbamimidoylphenyl)-2-oxopropanoic acid
SMILES
NC(=N)C1=CC=C(CC(=O)C(O)=O)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTryptase beta-2Not AvailableHumans
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
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

References

General References
Not Available
External Links
PubChem Compound
2138
PubChem Substance
46506242
ChemSpider
2053
BindingDB
50010257
ChEMBL
CHEMBL1231012
ZINC
ZINC000002574378
PDBe Ligand
APA

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 Solubility0.309 mg/mLALOGPS
logP0.58ALOGPS
logP-0.82ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.11ChemAxon
pKa (Strongest Basic)11.49ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.24 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity64.38 m3·mol-1ChemAxon
Polarizability19.85 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7989
Blood Brain Barrier+0.8562
Caco-2 permeable-0.7181
P-glycoprotein substrateNon-substrate0.6881
P-glycoprotein inhibitor INon-inhibitor0.9601
P-glycoprotein inhibitor IINon-inhibitor0.9635
Renal organic cation transporterNon-inhibitor0.8435
CYP450 2C9 substrateNon-substrate0.8122
CYP450 2D6 substrateNon-substrate0.8411
CYP450 3A4 substrateNon-substrate0.8344
CYP450 1A2 substrateNon-inhibitor0.9536
CYP450 2C9 inhibitorNon-inhibitor0.9413
CYP450 2D6 inhibitorNon-inhibitor0.9501
CYP450 2C19 inhibitorNon-inhibitor0.9559
CYP450 3A4 inhibitorNon-inhibitor0.9371
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9889
Ames testNon AMES toxic0.7871
CarcinogenicityNon-carcinogens0.8074
BiodegradationNot ready biodegradable0.5673
Rat acute toxicity2.0310 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9952
hERG inhibition (predictor II)Non-inhibitor0.968
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 phenylpyruvic acid derivatives. These are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenylpyruvic acid derivatives
Direct Parent
Phenylpyruvic acid derivatives
Alternative Parents
Phenylpropanoic acids / Alpha-keto acids and derivatives / Alpha-hydroxy ketones / Monocarboxylic acids and derivatives / Carboxylic acids / Carboximidamides / Carboxamidines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Phenylpyruvate / 3-phenylpropanoic-acid / Alpha-keto acid / Keto acid / Alpha-hydroxy ketone / Ketone / Amidine / Carboxylic acid amidine / Carboxylic acid derivative / Carboxylic acid
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type peptidase activity
Specific Function
Tryptase is the major neutral protease present in mast cells and is secreted upon the coupled activation-degranulation response of this cell type. May play a role in innate immunity.
Gene Name
TPSB2
Uniprot ID
P20231
Uniprot Name
Tryptase beta-2
Molecular Weight
30514.93 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 April 02, 2020 02:07

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