RU78300
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Identification
- Generic Name
- RU78300
- DrugBank Accession Number
- DB03306
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 232.1272
Monoisotopic: 232.013674532 - Chemical Formula
- C8H9O6P
- 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 / Methoxybenzenes / Benzoyl derivatives / Benzaldehydes / Anisoles / Alkyl aryl ethers / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aldehyde / Alkyl aryl ether / Anisole / Aromatic homomonocyclic compound / Aryl-aldehyde / Benzaldehyde / Benzenoid / Benzoyl / Ether / Hydrocarbon 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
- CGEZBCISRKFHLZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H9O6P/c1-13-7-4-2-3-6(5-9)8(7)14-15(10,11)12/h2-5H,1H3,(H2,10,11,12)
- IUPAC Name
- (2-formyl-6-methoxyphenoxy)phosphonic acid
- SMILES
- COC1=CC=CC(C=O)=C1OP(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287488
- PubChem Substance
- 46506894
- ChemSpider
- 4449856
- BindingDB
- 14679
- ChEMBL
- CHEMBL25186
- ZINC
- ZINC000012503432
- PDBe Ligand
- 300
- PDB Entries
- 1o41
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 3.87 mg/mL ALOGPS logP -0.02 ALOGPS logP 0.57 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 1.59 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 93.06 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 51.96 m3·mol-1 Chemaxon Polarizability 19.1 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 + 0.5809 Blood Brain Barrier + 0.8353 Caco-2 permeable - 0.587 P-glycoprotein substrate Non-substrate 0.6195 P-glycoprotein inhibitor I Non-inhibitor 0.8223 P-glycoprotein inhibitor II Non-inhibitor 0.9501 Renal organic cation transporter Non-inhibitor 0.9236 CYP450 2C9 substrate Non-substrate 0.7302 CYP450 2D6 substrate Non-substrate 0.8385 CYP450 3A4 substrate Non-substrate 0.5961 CYP450 1A2 substrate Non-inhibitor 0.8115 CYP450 2C9 inhibitor Non-inhibitor 0.8536 CYP450 2D6 inhibitor Non-inhibitor 0.9222 CYP450 2C19 inhibitor Non-inhibitor 0.7914 CYP450 3A4 inhibitor Non-inhibitor 0.9715 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9577 Ames test Non AMES toxic 0.8424 Carcinogenicity Non-carcinogens 0.7471 Biodegradation Not ready biodegradable 0.664 Rat acute toxicity 2.5136 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9221 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 splash10-0udi-6950000000-0ed40496d1629943b6bf Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-2090000000-ec8ee96a7a2d13e64f68 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-ca30e71e114ea6673088 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-2900000000-00725dc9b2da53dbf28a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-311a84cf7c23e2518da6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0l6r-7900000000-78573521421426bb2d63 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-091d25542a70e7980f3d 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]- 134.73921 predictedDeepCCS 1.0 (2019) [M+H]+ 138.12715 predictedDeepCCS 1.0 (2019) [M+Na]+ 147.03758 predictedDeepCCS 1.0 (2019)
Targets
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- 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