NT-219

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
NT-219
DrugBank Accession Number
DB17490
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 412.25
Monoisotopic: 410.977607
Chemical Formula
C16H14BrNO5S
Synonyms
  • 2-propenethioamide, 3-(2-bromo-3,4-dihydroxyphenyl)-n-((3,4,5-trihydroxyphenyl)methyl)-
  • 2-propenethioamide, 3-(2-bromo-3,4-dihydroxyphenyl)-n-((3,4,5-trihydroxyphenyl)methyl)-, (2e)-
External IDs
  • NT-219
  • NT219

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
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
K1WT1A1UP5
CAS number
1198078-60-2
InChI Key
XDDQKKXXQHUUHJ-DUXPYHPUSA-N
InChI
InChI=1S/C16H14BrNO5S/c17-14-9(1-3-10(19)16(14)23)2-4-13(24)18-7-8-5-11(20)15(22)12(21)6-8/h1-6,19-23H,7H2,(H,18,24)/b4-2+
IUPAC Name
(2E)-3-(2-bromo-3,4-dihydroxyphenyl)-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide
SMILES
OC1=CC(CNC(=S)\C=C\C2=C(Br)C(O)=C(O)C=C2)=CC(O)=C1O

References

General References
Not Available
ChemSpider
34953456
BindingDB
101913
ChEMBL
CHEMBL3679680

Clinical Trials

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
PropertyValueSource
Water Solubility0.0172 mg/mLALOGPS
logP3.41ALOGPS
logP3.42Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)8.08Chemaxon
pKa (Strongest Basic)-6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area113.18 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity99.91 m3·mol-1Chemaxon
Polarizability36.63 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at February 03, 2023 17:38 / Updated at February 04, 2023 17:06