Amido Phenyl Pyruvic Acid
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Identification
- Generic Name
- Amido Phenyl Pyruvic Acid
- DrugBank Accession Number
- DB02018
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 206.198
Monoisotopic: 206.069142196 - Chemical Formula
- C10H10N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTryptase beta-2 Not Available 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- 3-phenylpropanoic-acid / Alpha-hydroxy ketone / Alpha-keto acid / Amidine / Aromatic homomonocyclic compound / Carbonyl group / Carboximidamide / Carboxylic acid / Carboxylic acid amidine / Carboxylic acid derivative
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
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
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
Property Value Source Water Solubility 0.309 mg/mL ALOGPS logP 0.58 ALOGPS logP -0.82 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 2.81 Chemaxon pKa (Strongest Basic) 11.49 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 104.24 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 64.38 m3·mol-1 Chemaxon Polarizability 19.89 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7989 Blood Brain Barrier + 0.8562 Caco-2 permeable - 0.7181 P-glycoprotein substrate Non-substrate 0.6881 P-glycoprotein inhibitor I Non-inhibitor 0.9601 P-glycoprotein inhibitor II Non-inhibitor 0.9635 Renal organic cation transporter Non-inhibitor 0.8435 CYP450 2C9 substrate Non-substrate 0.8122 CYP450 2D6 substrate Non-substrate 0.8411 CYP450 3A4 substrate Non-substrate 0.8344 CYP450 1A2 substrate Non-inhibitor 0.9536 CYP450 2C9 inhibitor Non-inhibitor 0.9413 CYP450 2D6 inhibitor Non-inhibitor 0.9501 CYP450 2C19 inhibitor Non-inhibitor 0.9559 CYP450 3A4 inhibitor Non-inhibitor 0.9371 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9889 Ames test Non AMES toxic 0.7871 Carcinogenicity Non-carcinogens 0.8074 Biodegradation Not ready biodegradable 0.5673 Rat acute toxicity 2.0310 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9952 hERG inhibition (predictor II) Non-inhibitor 0.968
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01qc-4900000000-6405c88903bc10690bcd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-066r-0930000000-26dfd81ee14f6b481ad6 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4r-0960000000-6f87285fda9803e0c39c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-1900000000-b999f95fcf75148d3fd7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-6900000000-ffb95e5c1c4c07a49c66 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-cd6ac8f6cd07fe52eb57 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-2900000000-0b9bff451c3113e5f8a3 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 145.57277 predictedDeepCCS 1.0 (2019) [M+H]+ 147.96834 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.96904 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTryptase beta-2
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52