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).
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9644 apitolisib
Synonyms Click here for help
GDC-0980 | GDC0980 | RG-7422 | RG7422
Database Links Click here for help
CAS Registry No. 1032754-93-0
ChEMBL Ligand CHEMBL1922094
GtoPdb PubChem SID 249565579
PubChem CID 25254071
RCSB PDB Ligand 980
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SynPHARM 80759 (in complex with phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma)
UniChem Compound Search for chemical match using the InChIKey YOVVNQKCSKSHKT-HNNXBMFYSA-N
UniChem Connectivity Search for chemical match using the InChIKey YOVVNQKCSKSHKT-HNNXBMFYSA-N