LY2584702   Click here for help

GtoPdb Ligand ID: 8248

Synonyms: LY 2584702 | LY-2584702
Compound class: Synthetic organic
Comment: LY2584702 is reported as an ATP competitive, selective inhibitor of the p70 ribosomal protein S6 kinase (p70S6K) [3]. p70S6K is a downstream component of the PI3K/Akt/mTOR signalling pathway which regulates cell proliferation and survival. LY2584702 was originally developed as a potential oncology therapeutic, but the programme was terminated due to a lack of clinical efficacy. Subsequent study has discovered that LY2584702 produces effects that indicate potential efficacy as a therapy for dyslipidemia [2]. In healthy dyslipidemic volunteers LY2584702 dose‐dependently and significantly reduced pasma low‐density lipoprotein cholesterol and triglycerides, whilst leaving high‐density lipoprotein cholesterol levels unchanged. However, metabolism of LY2584702 generates 4-aminopyrazolo[3,4-d]pyrimidine (4-APP; PubChem CID 75420), a compound which may contribute towards the adverse hepatotoxicity associated with LY2584702 exposure. Further determination of the anti-dyslipidemia potential of p70S6K inhibitors could be advanced by the development of non-4-APP forming compounds.
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Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

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View interactive charts of activity data across species
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 75.52
Molecular weight 445.16
XLogP 5.49
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES Cn1cc(nc1C1CCN(CC1)c1ncnc2c1cn[nH]2)c1ccc(c(c1)C(F)(F)F)F
Isomeric SMILES Cn1cc(nc1C1CCN(CC1)c1ncnc2c1cn[nH]2)c1ccc(c(c1)C(F)(F)F)F
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)
InChI Key FYXRSVDHGLUMHB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine
Synonyms Click here for help
LY 2584702 | LY-2584702
Database Links Click here for help
CAS Registry No. 1082949-67-4
GtoPdb PubChem SID 249565928
PubChem CID 25118925
Search Google for chemical match using the InChIKey FYXRSVDHGLUMHB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FYXRSVDHGLUMHB
UniChem Compound Search for chemical match using the InChIKey FYXRSVDHGLUMHB-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey FYXRSVDHGLUMHB-UHFFFAOYSA-N