Tyrphostin B44
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Tyrphostin B44
- DrugBank Accession Number
- DB16762
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 308.337
Monoisotopic: 308.116092383 - Chemical Formula
- C18H16N2O3
- Synonyms
- AG 527
- AG527
- Tyrphostin AG 527
- Tyrphostin B-44
- Tyrphostin B44, (-) enantiomer
- Tyrphostin B44(-)
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 133550-32-0
- InChI Key
- UMGQVUWXNOJOSJ-KMHUVPDISA-N
- InChI
- InChI=1S/C18H16N2O3/c1-12(14-5-3-2-4-6-14)20-18(23)15(11-19)9-13-7-8-16(21)17(22)10-13/h2-10,12,21-22H,1H3,(H,20,23)/b15-9+/t12-/m1/s1
- IUPAC Name
- (2E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
- SMILES
- C[C@@H](NC(=O)C(=C\C1=CC(O)=C(O)C=C1)\C#N)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- ChemSpider
- 4485934
- ChEMBL
- CHEMBL258767
- ZINC
- ZINC000003871437
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0156 mg/mL ALOGPS logP 2.92 ALOGPS logP 2.9 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 8.43 Chemaxon pKa (Strongest Basic) -1.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 93.35 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 87.83 m3·mol-1 Chemaxon Polarizability 32.26 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0948000000-d208f29e446d61dc1d0f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0924000000-3b2f7d4c9ee9a4628092 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0lyc-2932000000-9a0021edc5fb004eeccd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0920000000-e5b46db7805cec397a31 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03dl-2900000000-08bd0e37054d5500f273 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0kml-3910000000-e8db42c13d5dfe987391 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]- 187.7992986 predictedDarkChem Lite v0.1.0 [M+H]+ 189.0935986 predictedDarkChem Lite v0.1.0 [M+Na]+ 188.5356986 predictedDarkChem Lite v0.1.0
Drug created at February 25, 2022 17:31 / Updated at March 01, 2022 17:37