RU79072
Star0
Identification
- Generic Name
- RU79072
- DrugBank Accession Number
- DB02762
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 250.1473
Monoisotopic: 250.014343234 - Chemical Formula
- C10H7N2O4P
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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 quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Not Available
- Direct Parent
- Quinolines and derivatives
- Alternative Parents
- Aryl phosphomonoesters / Pyridines and derivatives / Benzenoids / Heteroaromatic compounds / Nitriles / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic heteropolycyclic compound / Aryl phosphate / Aryl phosphomonoester / Azacycle / Benzenoid / Carbonitrile / Heteroaromatic compound / Hydrocarbon derivative / Nitrile / Organic nitrogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NQLPTOOPFMPCHQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15)
- IUPAC Name
- [(2-cyanoquinolin-8-yl)oxy]phosphonic acid
- SMILES
- OP(O)(=O)OC1=CC=CC2=CC=C(N=C12)C#N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447532
- PubChem Substance
- 46506208
- ChemSpider
- 394594
- BindingDB
- 14684
- ChEMBL
- CHEMBL149603
- ZINC
- ZINC000002047565
- PDBe Ligand
- 772
- PDB Entries
- 1o4h
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 0.552 mg/mL ALOGPS logP 0.65 ALOGPS logP 1.42 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 1.72 Chemaxon pKa (Strongest Basic) -1.7 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 103.44 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 58.18 m3·mol-1 Chemaxon Polarizability 21.4 Å3 Chemaxon Number of Rings 2 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 + 0.5486 Blood Brain Barrier + 0.8592 Caco-2 permeable - 0.5748 P-glycoprotein substrate Non-substrate 0.5531 P-glycoprotein inhibitor I Non-inhibitor 0.8667 P-glycoprotein inhibitor II Non-inhibitor 0.9477 Renal organic cation transporter Non-inhibitor 0.8781 CYP450 2C9 substrate Non-substrate 0.772 CYP450 2D6 substrate Non-substrate 0.7798 CYP450 3A4 substrate Non-substrate 0.5962 CYP450 1A2 substrate Non-inhibitor 0.614 CYP450 2C9 inhibitor Non-inhibitor 0.8281 CYP450 2D6 inhibitor Non-inhibitor 0.9027 CYP450 2C19 inhibitor Non-inhibitor 0.7489 CYP450 3A4 inhibitor Non-inhibitor 0.7456 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8156 Ames test Non AMES toxic 0.6449 Carcinogenicity Non-carcinogens 0.8816 Biodegradation Not ready biodegradable 0.9949 Rat acute toxicity 2.4818 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8632 hERG inhibition (predictor II) Non-inhibitor 0.759
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fdp-3930000000-d886327398b63d0e72ec Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-5e3076b1b63c4889ad68 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-b38cb9daea77c52457b5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0190000000-f5623a6a5949b6136a2f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-55bddd96706e91df9290 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0zor-0910000000-8de42a0432bc9da5e234 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-874254ca71d1b871a5e7 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]- 137.13174 predictedDeepCCS 1.0 (2019) [M+H]+ 139.45026 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.52359 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