apitolisib   Click here for help

GtoPdb Ligand ID: 7888

Synonyms: GDC-0980 | GDC0980 | RG-7422 | RG7422
PDB Ligand
Compound class: Synthetic organic
Comment: Apitolisib is a dual PI3K/mTOR inhibitor. Its discovery is described in [5], where it is compound 2 (GDC-0980).
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 11
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 162.07
Molecular weight 498.22
XLogP -0.63
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES O=C(N1CCN(CC1)Cc1sc2c(c1C)nc(nc2N1CCOCC1)c1cnc(nc1)N)C(O)C
Isomeric SMILES O=C(N1CCN(CC1)Cc1sc2c(c1C)nc(nc2N1CCOCC1)c1cnc(nc1)N)[C@@H](O)C
InChI InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1
No information available.
Summary of Clinical Use Click here for help
Apitolisib has been investigated in clinical trials for breast cancer, endometrial cancer, refractory solid tumours, non-Hodgkin's lymphoma and other advanced solid tumours such as prostate cancer and renal cell cancer. The most advanced stage of development was Phase 2. Click here to link to ClinicalTrials.gov's list of all apitolisib trials.
Mechanism Of Action and Pharmacodynamic Effects Click here for help
PI3Ks and mTOR participate in related, but not redundant, signaling networks to transmit cellular growth and survival signals, which are hallmarks of tumor growth [1,3-4]. Due to their active site similarity, dual PI3K/mTOR inhibitors have been intensely investigated as antineoplastic agents [2,6].