WP-1066
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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
- WP-1066
- DrugBank Accession Number
- DB12679
- Background
WP1066 has been used in trials studying the treatment of Melanoma, Brain Cancer, Solid Tumors, and Central Nervous System Neoplasms.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 356.223
Monoisotopic: 355.032025 - Chemical Formula
- C17H14BrN3O
- Synonyms
- (E)-3-(6-Bromo-pyridin-2-yl)-2-cyano-N-((S)-1-phenyl-ethyl)-acryl amide
- 2-PROPENAMIDE, 3-(6-BROMO-2-PYRIDINYL)-2-CYANO-N-((1S)-1-PHENYLETHYL)-, (2E)-
- WP 1066
- WP1066
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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Halopyridines
- Direct Parent
- 2-halopyridines
- Alternative Parents
- Benzene and substituted derivatives / Aryl bromides / Heteroaromatic compounds / Secondary carboxylic acid amides / Nitriles / Azacyclic compounds / Organobromides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 2-halopyridine / Aromatic heteromonocyclic compound / Aryl bromide / Aryl halide / Azacycle / Benzenoid / Carbonitrile / Carbonyl group / Carboxamide group / Carboxylic acid derivative
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 63V8AIE65T
- CAS number
- 857064-38-1
- InChI Key
- VFUAJMPDXIRPKO-LQELWAHVSA-N
- InChI
- InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1
- IUPAC Name
- (2E)-3-(6-bromopyridin-2-yl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
- SMILES
- C[C@H](NC(=O)C(=C\C1=CC=CC(Br)=N1)\C#N)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11210478
- PubChem Substance
- 347828883
- ChemSpider
- 9385540
- ChEMBL
- CHEMBL1923234
- ZINC
- ZINC000013983221
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Not Yet Recruiting Treatment Glioblastoma IDH (Isocitrate Dehydrogenase) Wildtype / MGMT-unmethylated Glioblastoma (GBM) 1 1 Completed Treatment Brain Metastases / Brain Neoplasm / Medulloblastomas 1 1 Completed Treatment Brain Metastases / Metastatic Melanoma / Recurrent Brain Neoplasm / Recurrent Glioblastoma / Recurrent Malignant Gliomas 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 0.00537 mg/mL ALOGPS logP 3.6 ALOGPS logP 3.5 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 12.15 Chemaxon pKa (Strongest Basic) 0.42 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 65.78 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 89.72 m3·mol-1 Chemaxon Polarizability 33.02 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 GC-MS Spectrum - GC-MS Predicted GC-MS splash10-052r-1390000000-7b3f70bcf97fabeee3ec Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0039000000-6f2de3477245fb62aecf Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-1091000000-2d46b0023ae20c7e3366 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0394000000-0a353bcbb225a50e5926 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9582000000-01f9416ce86dd091d4ec Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-6950000000-fa64dc554102e0489b1b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-1961000000-c028b7652739543436d4 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]- 171.0486 predictedDeepCCS 1.0 (2019) [M+H]+ 173.43095 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.03433 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 23:35 / Updated at July 18, 2023 22:57