WP-1066

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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Contraindications & Blackbox Warnings
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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
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
PubChem Compound
11210478
PubChem Substance
347828883
ChemSpider
9385540
ChEMBL
CHEMBL1923234
ZINC
ZINC000013983221

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 Solubility0.00537 mg/mLALOGPS
logP3.6ALOGPS
logP3.5Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)12.15Chemaxon
pKa (Strongest Basic)0.42Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area65.78 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity89.72 m3·mol-1Chemaxon
Polarizability33.02 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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-052r-1390000000-7b3f70bcf97fabeee3ec
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0039000000-6f2de3477245fb62aecf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1091000000-2d46b0023ae20c7e3366
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0394000000-0a353bcbb225a50e5926
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9582000000-01f9416ce86dd091d4ec
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-6950000000-fa64dc554102e0489b1b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1961000000-c028b7652739543436d4
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]-171.0486
predicted
DeepCCS 1.0 (2019)
[M+H]+173.43095
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.03433
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:35 / Updated at July 18, 2023 22:57