NT-219
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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
- 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
- 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
- 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
- External Links
- ChemSpider
- 34953456
- BindingDB
- 101913
- ChEMBL
- CHEMBL3679680
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1, 2 Active Not Recruiting Treatment Adult Solid Tumor / Colorectal Adenocarcinoma / Head And Neck Cancer / Metastatic Solid Neoplasm / Solid Tumor, Recurrent / Squamous Cell Carcinoma of the Head and Neck (SCCHN) 1
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 0.0172 mg/mL ALOGPS logP 3.41 ALOGPS logP 3.42 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 8.08 Chemaxon pKa (Strongest Basic) -6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 113.18 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 99.91 m3·mol-1 Chemaxon Polarizability 36.63 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No 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 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at February 03, 2023 17:38 / Updated at February 04, 2023 17:06