RU78299
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Identification
- Generic Name
- RU78299
- DrugBank Accession Number
- DB03828
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 244.1379
Monoisotopic: 244.013674532 - Chemical Formula
- C9H9O6P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProto-oncogene tyrosine-protein kinase Src 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 phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic phosphoric acids and derivatives
- Sub Class
- Phosphate esters
- Direct Parent
- Phenyl phosphates
- Alternative Parents
- Phenoxy compounds / Benzoyl derivatives / Benzaldehydes / Toluenes / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aldehyde / Aromatic homomonocyclic compound / Aryl-aldehyde / Benzaldehyde / Benzenoid / Benzoyl / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NAYNUXXSJZLKPW-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H9O6P/c1-6-2-7(4-10)9(8(3-6)5-11)15-16(12,13)14/h2-5H,1H3,(H2,12,13,14)
- IUPAC Name
- (2,6-diformyl-4-methylphenoxy)phosphonic acid
- SMILES
- CC1=CC(C=O)=C(OP(O)(O)=O)C(C=O)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287465
- PubChem Substance
- 46506853
- ChemSpider
- 4449841
- BindingDB
- 14681
- ChEMBL
- CHEMBL421138
- ZINC
- ZINC000012503945
- PDBe Ligand
- 299
- PDB Entries
- 1o4e
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 1.17 mg/mL ALOGPS logP 0.19 ALOGPS logP 0.95 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 1.73 Chemaxon pKa (Strongest Basic) -7 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 100.9 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 57.12 m3·mol-1 Chemaxon Polarizability 20.34 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7431 Blood Brain Barrier + 0.9171 Caco-2 permeable - 0.6211 P-glycoprotein substrate Non-substrate 0.6414 P-glycoprotein inhibitor I Non-inhibitor 0.8734 P-glycoprotein inhibitor II Non-inhibitor 0.9842 Renal organic cation transporter Non-inhibitor 0.9274 CYP450 2C9 substrate Non-substrate 0.7048 CYP450 2D6 substrate Non-substrate 0.8385 CYP450 3A4 substrate Non-substrate 0.6294 CYP450 1A2 substrate Non-inhibitor 0.8276 CYP450 2C9 inhibitor Non-inhibitor 0.8611 CYP450 2D6 inhibitor Non-inhibitor 0.9196 CYP450 2C19 inhibitor Non-inhibitor 0.8415 CYP450 3A4 inhibitor Non-inhibitor 0.9542 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9427 Ames test Non AMES toxic 0.8603 Carcinogenicity Non-carcinogens 0.6685 Biodegradation Not ready biodegradable 0.676 Rat acute toxicity 2.3580 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8484 hERG inhibition (predictor II) Non-inhibitor 0.9165
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-7940000000-1fd26306545a2fe258c7 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-da0d1510c5c442307b69 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9010000000-a3230850c4480d2deeec Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014j-0920000000-faf90ea9a5e2bfcb6c62 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-be5e948ffa4e91208ca3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-3920000000-5d34bc595d56645c368e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-156d93f9904bbe73ed59 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]- 145.07771 predictedDeepCCS 1.0 (2019) [M+H]+ 147.47328 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.38594 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- 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
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52