LY-2584702

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

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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 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
PubChem Compound
25118925
PubChem Substance
347828891
ChemSpider
25069691
ChEMBL
CHEMBL3545076
ZINC
ZINC000043204100

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentCancer1
1CompletedTreatmentHealthy Volunteers (HV)1
1TerminatedTreatmentAdvanced Malignant Neoplasm1
1TerminatedTreatmentMetastatic 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
PropertyValueSource
Water Solubility0.01 mg/mLALOGPS
logP3.8ALOGPS
logP3.99Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)9.16Chemaxon
pKa (Strongest Basic)5.92Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area75.52 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity112.47 m3·mol-1Chemaxon
Polarizability42.25 Å3Chemaxon
Number of Rings5Chemaxon
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0000900000-c5ea3280c2153e6a2e92
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0000900000-cdf2d527f24ab8761c71
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0000900000-f6fb007f5c26aeba7a49
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00r6-0001900000-b225d3fa387b22e88fef
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-0108900000-e82bf9dcb38f6ece6410
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-016u-2655900000-48f3e4dfae2c2b136dbb
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]-189.43144
predicted
DeepCCS 1.0 (2019)
[M+H]+191.82703
predicted
DeepCCS 1.0 (2019)
[M+Na]+197.86021
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:38 / Updated at June 12, 2020 16:53