LY-2584702
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- LY-2584702
- DrugBank Accession Number
- DB12690
- Background
LY2584702 has been used in trials studying the treatment of Cancer, Advanced Cancer, Renal Cell Carcinoma, Metastases, Neoplasm, and Neuroendocrine Tumors, among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 445.426
Monoisotopic: 445.163806292 - Chemical Formula
- C21H19F4N7
- Synonyms
- Not Available
- External IDs
- LY 2584702
- LY2584702
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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 phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Imidazoles
- Direct Parent
- Phenylimidazoles
- Alternative Parents
- Trifluoromethylbenzenes / Pyrazolo[3,4-d]pyrimidines / 1,2,4-trisubstituted imidazoles / Dialkylarylamines / Aminopyrimidines and derivatives / Fluorobenzenes / Piperidines / N-substituted imidazoles / Imidolactams / Aryl fluorides show 7 more
- Substituents
- 1,2,4-trisubstituted-imidazole / 4-phenylimidazole / 5-phenylimidazole / Alkyl fluoride / Alkyl halide / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- I4965C6W4O
- CAS number
- 1082949-67-4
- InChI Key
- FYXRSVDHGLUMHB-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20/h2-3,8-12H,4-7H2,1H3,(H,26,27,28,30)
- IUPAC Name
- 4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-1H-imidazol-2-yl}-1-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine
- SMILES
- CN1C=C(N=C1C1CCN(CC1)C1=C2C=NNC2=NC=N1)C1=CC=C(F)C(=C1)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25118925
- PubChem Substance
- 347828891
- ChemSpider
- 25069691
- ChEMBL
- CHEMBL3545076
- ZINC
- ZINC000043204100
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Cancer 1 1 Completed Treatment Healthy Volunteers (HV) 1 1 Terminated Treatment Advanced Malignant Neoplasm 1 1 Terminated Treatment Metastatic Cancer / Neuroendocrine Tumors / Non-Small Cell Lung Carcinoma / Renal Cell Carcinoma (RCC) 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 0.01 mg/mL ALOGPS logP 3.8 ALOGPS logP 3.99 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 9.16 Chemaxon pKa (Strongest Basic) 5.92 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 75.52 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 112.47 m3·mol-1 Chemaxon Polarizability 42.25 Å3 Chemaxon Number of Rings 5 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 MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0000900000-c5ea3280c2153e6a2e92 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0000900000-cdf2d527f24ab8761c71 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0000900000-f6fb007f5c26aeba7a49 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00r6-0001900000-b225d3fa387b22e88fef Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-0108900000-e82bf9dcb38f6ece6410 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-016u-2655900000-48f3e4dfae2c2b136dbb 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]- 189.43144 predictedDeepCCS 1.0 (2019) [M+H]+ 191.82703 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.86021 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 23:38 / Updated at June 12, 2020 16:53