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
SMILES / InChI / InChIKey
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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
InChI Key YOVVNQKCSKSHKT-HNNXBMFYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
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)