GtoPdb is requesting financial support from commercial users. Please see our sustainability page for more information.

gedatolisib   Click here for help

GtoPdb Ligand ID: 7940

Synonyms: PF-05212384 | PKI 587 | PKI-587
PDB Ligand
Compound class: Synthetic organic
Comment: Gedatolisib is an orally bioavailable small molecule inhibitor of phosphatidylinositol 3 kinases (al four PI3K isoforms) and mammalian target of rapamycin (mTORC1 and 2) with potential antineoplastic activity [1,3-4].
Click here for help

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.

✖

View interactive charts of activity data across species

gedatolisib is commercially available from our sponsors

2D Structure
Click here for help

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.

✖
Click here for structure editor
Physico-chemical Properties
Click here for help

Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). 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.

✖
Hydrogen bond acceptors 13
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 128.29
Molecular weight 615.33
XLogP 2.65
No. Lipinski's rules broken 1

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
Click here for help

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.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

✖
Canonical SMILES O=C(Nc1ccc(cc1)c1nc(nc(n1)N1CCOCC1)N1CCOCC1)Nc1ccc(cc1)C(=O)N1CCC(CC1)N(C)C
Isomeric SMILES O=C(Nc1ccc(cc1)c1nc(nc(n1)N1CCOCC1)N1CCOCC1)Nc1ccc(cc1)C(=O)N1CCC(CC1)N(C)C
InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
InChI Key DWZAEMINVBZMHQ-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
No information available.
Summary of Clinical Use Click here for help
Phase 2 clinical evaluations in AML and some solid tumour types were terminated. The AML study was abandoned as no objective response was observed at preliminary analysis and it was deemed futile to continue the trial. Many Phase 1 studies looking at the effect of gedatolisib in combination with other anti-cancer therapeutics, in advanced breast, lung, head and neck, and pancreatic cancers, were progressed. Results from the phase 3 VIKTORIA-1 study in patients with hormone receptor+ve/HER2-ve/PIK3CA wild-type advanced breast cancer were reported in 2026 [2].
Mechanism Of Action and Pharmacodynamic Effects Click here for help
Activation of the PI3K/mTOR pathway promotes cell growth, survival, and resistance to chemotherapy and radiotherapy. Inhibition of this pathway in cancer cells driven by PI3K/mTOR activation leads to their apoptosis and growth inhibition.
Clinical Trials
Clinical Trial ID Title Type Source Comment References
NCT05501886 Gedatolisib Plus Fulvestrant With or Without Palbociclib vs Standard-of-Care for the Treatment of Patients With Advanced or Metastatic HR+/HER2- Breast Cancer (VIKTORIA-1) Phase 3 Interventional Celcuity Inc The VIKTORIA-1 study: results showed that combining gedatolisib with significantly reduced the risk of disease progression or death in the target patient population. 2