RU78783
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Identification
- Generic Name
- RU78783
- DrugBank Accession Number
- DB02908
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 252.0982
Monoisotopic: 251.995261076 - Chemical Formula
- C7H10O6P2
- 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 bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic phosphonic acids and derivatives
- Sub Class
- Bisphosphonates
- Direct Parent
- Bisphosphonates
- Alternative Parents
- Benzene and substituted derivatives / Organic phosphonic acids / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic homomonocyclic compound / Benzenoid / Bisphosphonate / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxide / Organic oxygen compound / Organophosphonic acid / Organophosphorus compound / Organopnictogen 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
- FRLTXWJJMCIUNT-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H10O6P2/c8-14(9,10)7(15(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H2,8,9,10)(H2,11,12,13)
- IUPAC Name
- [phenyl(phosphono)methyl]phosphonic acid
- SMILES
- OP(O)(=O)C(C1=CC=CC=C1)P(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447537
- PubChem Substance
- 46505266
- ChemSpider
- 394599
- BindingDB
- 14678
- ChEMBL
- CHEMBL148732
- ZINC
- ZINC000002047561
- PDBe Ligand
- 787
- PDB Entries
- 1o4r
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 8.42 mg/mL ALOGPS logP 0.03 ALOGPS logP -0.49 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 1.13 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 115.06 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 52.45 m3·mol-1 Chemaxon Polarizability 19.6 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 - 0.8406 Blood Brain Barrier + 0.9402 Caco-2 permeable - 0.7381 P-glycoprotein substrate Non-substrate 0.7723 P-glycoprotein inhibitor I Non-inhibitor 0.9648 P-glycoprotein inhibitor II Non-inhibitor 0.9925 Renal organic cation transporter Non-inhibitor 0.9366 CYP450 2C9 substrate Non-substrate 0.7764 CYP450 2D6 substrate Non-substrate 0.8489 CYP450 3A4 substrate Non-substrate 0.7558 CYP450 1A2 substrate Non-inhibitor 0.8877 CYP450 2C9 inhibitor Non-inhibitor 0.9184 CYP450 2D6 inhibitor Non-inhibitor 0.9249 CYP450 2C19 inhibitor Non-inhibitor 0.9275 CYP450 3A4 inhibitor Non-inhibitor 0.9289 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9734 Ames test Non AMES toxic 0.909 Carcinogenicity Non-carcinogens 0.5428 Biodegradation Not ready biodegradable 0.6895 Rat acute toxicity 1.9701 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8724 hERG inhibition (predictor II) Non-inhibitor 0.9591
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ff0-9470000000-679eb0ba09ea130456aa Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0390000000-f5e592211abf66870d02 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-2090000000-75afa23203b5853c488a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0fb9-9070000000-01d6ac70a35c0b1c5066 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-9500000000-4ecf2349aeb8633f7d29 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03fr-9000000000-ef6d33ad1f41dab2f875 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9200000000-e3ee6df7d70d2805223e 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]- 129.83505 predictedDeepCCS 1.0 (2019) [M+H]+ 132.2172 predictedDeepCCS 1.0 (2019) [M+Na]+ 138.52333 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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