Identification
- Generic Name
- RU79073
- DrugBank Accession Number
- DB03525
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for RU79073 (DB03525)
- Weight
- Average: 229.1696
Monoisotopic: 229.050394389 - Chemical Formula
- C9H12NO4P
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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 hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Hydroquinolines
- Direct Parent
- Hydroquinolines
- Alternative Parents
- Aryl phosphomonoesters / Secondary alkylarylamines / Aralkylamines / Benzenoids / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Amine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl phosphate / Aryl phosphomonoester / Azacycle / Benzenoid / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NSJSAHCLJYVEDM-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H12NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10H,2,4,6H2,(H2,11,12,13)
- IUPAC Name
- (1,2,3,4-tetrahydroquinolin-8-yloxy)phosphonic acid
- SMILES
- OP(O)(=O)OC1=C2NCCCC2=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287550
- PubChem Substance
- 46508465
- ChemSpider
- 4449903
- BindingDB
- 14682
- ChEMBL
- CHEMBL358860
- ZINC
- ZINC000012503720
- PDBe Ligand
- 790
- PDB Entries
- 1o4f
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 2.94 mg/mL ALOGPS logP 1.11 ALOGPS logP 0.4 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 1.19 Chemaxon pKa (Strongest Basic) 4.01 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 78.79 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 57.02 m3·mol-1 Chemaxon Polarizability 20.77 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 + 0.7852 Blood Brain Barrier + 0.9145 Caco-2 permeable - 0.6066 P-glycoprotein substrate Substrate 0.6631 P-glycoprotein inhibitor I Non-inhibitor 0.8198 P-glycoprotein inhibitor II Non-inhibitor 0.9596 Renal organic cation transporter Non-inhibitor 0.7025 CYP450 2C9 substrate Non-substrate 0.768 CYP450 2D6 substrate Non-substrate 0.7356 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.6377 CYP450 2C9 inhibitor Non-inhibitor 0.8522 CYP450 2D6 inhibitor Non-inhibitor 0.8033 CYP450 2C19 inhibitor Non-inhibitor 0.733 CYP450 3A4 inhibitor Non-inhibitor 0.851 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8701 Ames test Non AMES toxic 0.5625 Carcinogenicity Non-carcinogens 0.9189 Biodegradation Not ready biodegradable 0.9093 Rat acute toxicity 2.5486 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6051 hERG inhibition (predictor II) Non-inhibitor 0.5211
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
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