RU78191
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Identification
- Generic Name
- RU78191
- DrugBank Accession Number
- DB04080
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 180.1574
Monoisotopic: 180.042258744 - Chemical Formula
- C9H8O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- Dicarboxylic acids and derivatives / 1,3-dicarbonyl compounds / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1,3-dicarbonyl compound / Aromatic homomonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dicarboxylic acid or derivatives / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 92EX195E1G
- CAS number
- Not Available
- InChI Key
- WWYDYZMNFQIYPT-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)
- IUPAC Name
- 2-phenylpropanedioic acid
- SMILES
- OC(=O)C(C(O)=O)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 75791
- PubChem Substance
- 46507607
- ChemSpider
- 68300
- BindingDB
- 14676
- ChEMBL
- CHEMBL78794
- ZINC
- ZINC000008465797
- PDBe Ligand
- 791
- PDB Entries
- 1o4p
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 4.84 mg/mL ALOGPS logP 1.32 ALOGPS logP 1.35 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 2.49 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 74.6 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 43.66 m3·mol-1 Chemaxon Polarizability 16.55 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 + 0.8197 Blood Brain Barrier + 0.8903 Caco-2 permeable + 0.6191 P-glycoprotein substrate Non-substrate 0.7499 P-glycoprotein inhibitor I Non-inhibitor 0.9902 P-glycoprotein inhibitor II Non-inhibitor 0.9896 Renal organic cation transporter Non-inhibitor 0.9399 CYP450 2C9 substrate Non-substrate 0.8263 CYP450 2D6 substrate Non-substrate 0.945 CYP450 3A4 substrate Non-substrate 0.8283 CYP450 1A2 substrate Non-inhibitor 0.919 CYP450 2C9 inhibitor Non-inhibitor 0.9644 CYP450 2D6 inhibitor Non-inhibitor 0.9512 CYP450 2C19 inhibitor Non-inhibitor 0.9732 CYP450 3A4 inhibitor Non-inhibitor 0.9044 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9833 Ames test Non AMES toxic 0.9863 Carcinogenicity Non-carcinogens 0.7067 Biodegradation Ready biodegradable 0.8364 Rat acute toxicity 1.6605 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9819 hERG inhibition (predictor II) Non-inhibitor 0.9876
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 142.2207277 predictedDarkChem Lite v0.1.0 [M-H]- 134.07607 predictedDeepCCS 1.0 (2019) [M+H]+ 136.47163 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.50758 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