Phosphonotyrosine
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Identification
- Generic Name
- Phosphonotyrosine
- DrugBank Accession Number
- DB01962
- Background
An amino acid that occurs in endogenous proteins. Tyrosine phosphorylation and dephosphorylation plays a role in cellular signal transduction and possibly in cell growth control and carcinogenesis. [PubChem]
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 261.1684
Monoisotopic: 261.040223633 - Chemical Formula
- C9H12NO6P
- Synonyms
- Not Available
- External IDs
- J208.898C
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine-protein kinase HCK Not Available Humans UProto-oncogene tyrosine-protein kinase Src Not Available Humans UMast/stem cell growth factor receptor Kit 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 phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Phenylalanine and derivatives
- Alternative Parents
- Phenylpropanoic acids / Phenyl phosphates / L-alpha-amino acids / Amphetamines and derivatives / Phenoxy compounds / Aralkylamines / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds show 4 more
- Substituents
- 3-phenylpropanoic-acid / Alpha-amino acid / Amine / Amino acid / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Aryl phosphate / Aryl phosphomonoester / Benzenoid show 19 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- non-proteinogenic L-alpha-amino acid, L-tyrosine derivative, O(4)-phosphotyrosine (CHEBI:37788)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2R86C98KDX
- CAS number
- 21820-51-9
- InChI Key
- DCWXELXMIBXGTH-QMMMGPOBSA-N
- InChI
- InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-[4-(phosphonooxy)phenyl]propanoic acid
- SMILES
- N[C@@H](CC1=CC=C(OP(O)(O)=O)C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0006049
- KEGG Compound
- C06501
- PubChem Compound
- 30819
- PubChem Substance
- 46507690
- ChemSpider
- 28593
- BindingDB
- 22597
- ChEBI
- 37788
- ChEMBL
- CHEMBL286939
- ZINC
- ZINC000001530464
- PDBe Ligand
- PTR
- PDB Entries
- 1a07 / 1a1b / 1a1c / 1a1e / 1a31 / 1a81 / 1ad5 / 1aot / 1aou / 1aya … show 822 more
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 1.93 mg/mL ALOGPS logP -0.76 ALOGPS logP -1.5 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 1.38 Chemaxon pKa (Strongest Basic) 9.46 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 130.08 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 57.97 m3·mol-1 Chemaxon Polarizability 22.88 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 - 0.7479 Blood Brain Barrier + 0.524 Caco-2 permeable - 0.7137 P-glycoprotein substrate Non-substrate 0.6436 P-glycoprotein inhibitor I Non-inhibitor 0.9611 P-glycoprotein inhibitor II Non-inhibitor 0.9932 Renal organic cation transporter Non-inhibitor 0.937 CYP450 2C9 substrate Non-substrate 0.8097 CYP450 2D6 substrate Non-substrate 0.808 CYP450 3A4 substrate Non-substrate 0.6772 CYP450 1A2 substrate Non-inhibitor 0.6949 CYP450 2C9 inhibitor Non-inhibitor 0.9344 CYP450 2D6 inhibitor Non-inhibitor 0.93 CYP450 2C19 inhibitor Non-inhibitor 0.8443 CYP450 3A4 inhibitor Non-inhibitor 0.9012 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9878 Ames test Non AMES toxic 0.7505 Carcinogenicity Non-carcinogens 0.8393 Biodegradation Ready biodegradable 0.5677 Rat acute toxicity 2.0836 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.919 hERG inhibition (predictor II) Non-inhibitor 0.9259
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00kv-9760000000-fac0ad90cc9632ea6e27 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-02ta-0390000000-33a4ec0d2568a8647de1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9010000000-21682a7a395da9a699f9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00kb-1950000000-0d10022a245db9327bf2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-20877bf3eb810766c71a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-ca30e71e114ea6673088 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-2910000000-98b94a3cc3053325d093 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]- 167.4299532 predictedDarkChem Lite v0.1.0 [M-H]- 168.4274532 predictedDarkChem Lite v0.1.0 [M-H]- 167.4985532 predictedDarkChem Lite v0.1.0 [M-H]- 147.83751 predictedDeepCCS 1.0 (2019) [M+H]+ 167.0915532 predictedDarkChem Lite v0.1.0 [M+H]+ 169.0702532 predictedDarkChem Lite v0.1.0 [M+H]+ 168.0171532 predictedDarkChem Lite v0.1.0 [M+H]+ 150.23308 predictedDeepCCS 1.0 (2019) [M+Na]+ 166.5586532 predictedDarkChem Lite v0.1.0 [M+Na]+ 168.6426532 predictedDarkChem Lite v0.1.0 [M+Na]+ 167.4142532 predictedDarkChem Lite v0.1.0 [M+Na]+ 156.15756 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTyrosine-protein kinase HCK
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor binding
- Specific Function
- Non-receptor tyrosine-protein kinase found in hematopoietic cells that transmits signals from cell surface receptors and plays an important role in the regulation of innate immune responses, includ...
- Gene Name
- HCK
- Uniprot ID
- P08631
- Uniprot Name
- Tyrosine-protein kinase HCK
- Molecular Weight
- 59599.355 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Sh3/sh2 adaptor activity
- Specific Function
- Non-receptor protein tyrosine kinase which is activated following engagement of many different classes of cellular receptors including immune response receptors, integrins and other adhesion recept...
- Gene Name
- SRC
- Uniprot ID
- P12931
- Uniprot Name
- Proto-oncogene tyrosine-protein kinase Src
- Molecular Weight
- 59834.295 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transmembrane receptor protein tyrosine kinase activity
- Specific Function
- Tyrosine-protein kinase that acts as cell-surface receptor for the cytokine KITLG/SCF and plays an essential role in the regulation of cell survival and proliferation, hematopoiesis, stem cell main...
- Gene Name
- KIT
- Uniprot ID
- P10721
- Uniprot Name
- Mast/stem cell growth factor receptor Kit
- Molecular Weight
- 109863.655 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52