RU79256
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Identification
- Generic Name
- RU79256
- DrugBank Accession Number
- DB01866
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 216.211
Monoisotopic: 216.009244056 - Chemical Formula
- C8H8O5S
- 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Not Available
- Direct Parent
- Benzene and substituted derivatives
- Alternative Parents
- Sulfonyls / Organosulfonic acids / Alkanesulfonic acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alkanesulfonic acid / Aromatic homomonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / 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
- USNMCXDGQQVYSW-SSDOTTSWSA-N
- InChI
- InChI=1S/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/t7-/m1/s1
- IUPAC Name
- (2R)-2-phenyl-2-sulfoacetic acid
- SMILES
- [H][C@](C(O)=O)(C1=CC=CC=C1)S(O)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447536
- PubChem Substance
- 46506555
- ChemSpider
- 394598
- ZINC
- ZINC000001681752
- PDBe Ligand
- 256
- PDB Entries
- 1o4q
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 2.41 mg/mL ALOGPS logP -0.26 ALOGPS logP 0.91 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) -1.3 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 91.67 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 47.35 m3·mol-1 Chemaxon Polarizability 18.73 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 + 0.7655 Blood Brain Barrier + 0.9322 Caco-2 permeable - 0.6439 P-glycoprotein substrate Non-substrate 0.8664 P-glycoprotein inhibitor I Non-inhibitor 0.9567 P-glycoprotein inhibitor II Non-inhibitor 0.9965 Renal organic cation transporter Non-inhibitor 0.9497 CYP450 2C9 substrate Non-substrate 0.7783 CYP450 2D6 substrate Non-substrate 0.8344 CYP450 3A4 substrate Non-substrate 0.7585 CYP450 1A2 substrate Non-inhibitor 0.932 CYP450 2C9 inhibitor Non-inhibitor 0.9402 CYP450 2D6 inhibitor Non-inhibitor 0.9312 CYP450 2C19 inhibitor Non-inhibitor 0.9404 CYP450 3A4 inhibitor Non-inhibitor 0.991 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9899 Ames test Non AMES toxic 0.8415 Carcinogenicity Carcinogens 0.792 Biodegradation Ready biodegradable 0.7215 Rat acute toxicity 1.9046 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9452 hERG inhibition (predictor II) Non-inhibitor 0.9375
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0076-9700000000-4d567002642306aa6020 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000f-9840000000-b7d7bd219c7fb4b76d4c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00xr-0950000000-4756ecfa940f72e77e77 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-03aea956c6d917a7a77a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00xr-0950000000-bdf190b1569bab9b2058 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-a718d4b69f4d89f4451f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05o3-7900000000-d07e47beaea1b1fa1a89 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]- 140.55566 predictedDeepCCS 1.0 (2019) [M+H]+ 142.95125 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.8639 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