Tyrphostin B44

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
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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
ChemSpider
4485934
ChEMBL
CHEMBL258767
ZINC
ZINC000003871437

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0156 mg/mLALOGPS
logP2.92ALOGPS
logP2.9Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)8.43Chemaxon
pKa (Strongest Basic)-1.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area93.35 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity87.83 m3·mol-1Chemaxon
Polarizability32.26 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0948000000-d208f29e446d61dc1d0f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0924000000-3b2f7d4c9ee9a4628092
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0lyc-2932000000-9a0021edc5fb004eeccd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0920000000-e5b46db7805cec397a31
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-2900000000-08bd0e37054d5500f273
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kml-3910000000-e8db42c13d5dfe987391
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-187.7992986
predicted
DarkChem Lite v0.1.0
[M+H]+189.0935986
predicted
DarkChem Lite v0.1.0
[M+Na]+188.5356986
predicted
DarkChem Lite v0.1.0

Drug created at February 25, 2022 17:31 / Updated at March 01, 2022 17:37